Rep:Mod:inorganicchemistry
BH3 LAB
optimisation of BH3
optimisation of BH3 with 3-21G (d,p) opt.log file Gaussian calculation summary summary
Item Value Threshold Converged?
Maximum Force 0.000413 0.000450 YES
RMS Force 0.000271 0.000300 YES
Maximum Displacement 0.001610 0.001800 YES
RMS Displacement 0.001054 0.001200 YES
Predicted change in Energy=-1.071764D-06
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.1935 -DE/DX = 0.0004 !
! R2 R(1,3) 1.1935 -DE/DX = 0.0004 !
! R3 R(1,4) 1.1935 -DE/DX = 0.0004 !
! A1 A(2,1,3) 120.0 -DE/DX = 0.0 !
! A2 A(2,1,4) 120.0 -DE/DX = 0.0 !
! A3 A(3,1,4) 120.0 -DE/DX = 0.0 !
! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
optimisation of BH3 with 6-31G (d,p) opt.log file Gaussian calculation summary summary
Item Value Threshold Converged?
Maximum Force 0.000017 0.000450 YES
RMS Force 0.000011 0.000300 YES
Maximum Displacement 0.000068 0.001800 YES
RMS Displacement 0.000045 0.001200 YES
Predicted change in Energy=-1.770138D-09
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.1924 -DE/DX = 0.0 !
! R2 R(1,3) 1.1924 -DE/DX = 0.0 !
! R3 R(1,4) 1.1924 -DE/DX = 0.0 !
! A1 A(2,1,3) 120.0 -DE/DX = 0.0 !
! A2 A(2,1,4) 120.0 -DE/DX = 0.0 !
! A3 A(3,1,4) 120.0 -DE/DX = 0.0 !
! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
B-H bond lenght = 1.40834
Total energies
BH3 3-21G optimised structure = -26.46226338 a.u.
BH3 6-31g Optimised structure = -26.61532363 a.u.
Energy difference = 0.1530602499 a.u = 402 Kj/mol
GaBr3
Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000003 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-1.282680D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3502 -DE/DX = 0.0 ! ! R2 R(1,3) 2.3502 -DE/DX = 0.0 ! ! R3 R(1,4) 2.3502 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
optimised Tl-Br bond distance = 2.35018 optimised Br-Ga-Br bond angle = 120
BBr3
Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-4.026994D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.934 -DE/DX = 0.0 ! ! R2 R(1,3) 1.934 -DE/DX = 0.0 ! ! R3 R(1,4) 1.934 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
[[media:GaussianCalculationSummary_AK7611_2_BBr3.txt|summary.log]
optimised bond = 1.93396 optimised Br-B-Br bond angle = 120
structure comparison
| molecule | bond lenght |
|---|---|
| BH3 | 1.40834 |
| BBr3 | 1.93396 |
| GaBr3 | 2.35018 |
The bond lengths follow the order B-H < B-Br < Ga-Br .On changing the ligand as with BH3 to BBr3 the bond length increases, this could be because the H atoms are much smaller the the Br atoms so they can get closer to the central B atom, also Br has larger valance orbitals so there will be a poorer overlap with the B orbitals so they form longer bonds. on changing the central atom as with BBr 3 to GaBr3 the bond length increased
Throughout all the structures the optimised bond angles were all 120
BH3 frequency
Low frequencies --- 1163.0825 1213.2407 1213.2434
Diagonal vibrational polarizability:
0.7183136 0.7182134 1.8409370
Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
activities (A**4/AMU), depolarization ratios for plane and unpolarized
incident light, reduced masses (AMU), force constants (mDyne/A),
and normal coordinates:
1 2 3
A2" E' E'
Frequencies -- 1163.0825 1213.2407 1213.2434
Red. masses -- 1.2531 1.1072 1.1072
Frc consts -- 0.9988 0.9602 0.9602
IR Inten -- 92.5394 14.0591 14.0627
Atom AN X Y Z X Y Z X Y Z
1 5 0.00 0.00 0.16 0.00 0.10 0.00 -0.10 0.00 0.00
2 1 0.00 0.00 -0.57 0.00 0.08 0.00 0.81 0.00 0.00
3 1 0.00 0.00 -0.57 -0.39 -0.59 0.00 0.14 0.39 0.00
4 1 0.00 0.00 -0.57 0.39 -0.59 0.00 0.14 -0.39 0.00
4 5 6
A1' E' E'
Frequencies -- 2581.9758 2715.1169 2715.1180
Red. masses -- 1.0078 1.1273 1.1273
Frc consts -- 3.9586 4.8965 4.8965
IR Inten -- 0.0000 126.3406 126.3311
Atom AN X Y Z X Y Z X Y Z
1 5 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.11 0.00
2 1 0.00 0.58 0.00 0.02 0.00 0.00 0.00 -0.81 0.00
3 1 0.50 -0.29 0.00 -0.60 0.36 0.00 0.36 -0.19 0.00
4 1 -0.50 -0.29 0.00 -0.60 -0.36 0.00 -0.36 -0.19 0.00
| No.1 | form of frequency | frequency | intensity |
|---|
GaBr3 frequency
[1] summary.log GaBr3 frequencies.log
Low frequencies --- -0.5252 -0.5247 -0.0024 -0.0010 0.0235 1.2010
Low frequencies --- 76.3744 76.3753 99.6982
Diagonal vibrational polarizability:
30.7937168 30.7942540 24.9520712
Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
activities (A**4/AMU), depolarization ratios for plane and unpolarized
incident light, reduced masses (AMU), force constants (mDyne/A),
and normal coordinates:
1 2 3
E' E' A2"
Frequencies -- 76.3744 76.3753 99.6982
Red. masses -- 77.4211 77.4212 70.9513
Frc consts -- 0.2661 0.2661 0.4155
IR Inten -- 3.3447 3.3447 9.2161
Atom AN X Y Z X Y Z X Y Z
1 31 -0.39 0.00 0.00 0.00 0.39 0.00 0.00 0.00 0.89
2 35 0.63 0.00 0.00 0.00 0.41 0.00 0.00 0.00 -0.26
3 35 -0.15 -0.45 0.00 0.45 -0.37 0.00 0.00 0.00 -0.26
4 35 -0.15 0.45 0.00 -0.45 -0.37 0.00 0.00 0.00 -0.26
4 5 6
A1' E' E'
Frequencies -- 197.3371 316.1825 316.1863
Red. masses -- 78.9183 72.2067 72.2066
Frc consts -- 1.8107 4.2531 4.2532
IR Inten -- 0.0000 57.0704 57.0746
Atom AN X Y Z X Y Z X Y Z
1 31 0.00 0.00 0.00 0.82 0.00 0.00 0.00 0.82 0.00
2 35 0.00 0.58 0.00 -0.01 0.00 0.00 0.00 -0.47 0.00
3 35 -0.50 -0.29 0.00 -0.35 -0.20 0.00 -0.20 -0.12 0.00
4 35 0.50 -0.29 0.00 -0.35 0.20 0.00 0.20 -0.12 0.00
[[2]]
| no. | Form of vibration |
|---|---|
| 1 | cell |
| 2 | cell |
BH3 NBO
NH3
NH3 optimisation NH3 optimisation.log
Summary summary.log
Item Value Threshold Converged?
Maximum Force 0.000024 0.000450 YES
RMS Force 0.000012 0.000300 YES
Maximum Displacement 0.000079 0.001800 YES
RMS Displacement 0.000053 0.001200 YES
Predicted change in Energy=-1.629715D-09
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.018 -DE/DX = 0.0 !
! R2 R(1,3) 1.018 -DE/DX = 0.0 !
! R3 R(1,4) 1.018 -DE/DX = 0.0 !
! A1 A(2,1,3) 105.7413 -DE/DX = 0.0 !
! A2 A(2,1,4) 105.7486 -DE/DX = 0.0 !
! A3 A(3,1,4) 105.7479 -DE/DX = 0.0 !
! D1 D(2,1,4,3) 111.8631 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
NH3 frequency
frequency log file nh3 frequency.LOG
Summary summary nh3 freq.LOG
Low frequencies --- -30.7013 0.0014 0.0016 0.0023 20.2662 28.2997
Low frequencies --- 1089.5562 1694.1246 1694.1863
Diagonal vibrational polarizability:
3.2993658 0.1276761 0.1276583
Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
activities (A**4/AMU), depolarization ratios for plane and unpolarized
incident light, reduced masses (AMU), force constants (mDyne/A),
and normal coordinates:
1 2 3
A A A
Frequencies -- 1089.5562 1694.1246 1694.1863
Red. masses -- 1.1800 1.0644 1.0644
Frc consts -- 0.8253 1.8000 1.8001
IR Inten -- 145.4398 13.5557 13.5560
Atom AN X Y Z X Y Z X Y Z
1 7 0.12 0.00 0.00 0.00 0.02 -0.06 0.00 0.06 0.02
2 1 -0.53 -0.21 0.00 0.07 0.04 0.73 0.25 0.14 -0.20
3 1 -0.53 0.11 -0.18 -0.25 0.24 -0.02 -0.07 -0.62 -0.40
4 1 -0.53 0.11 0.18 0.18 -0.52 0.18 -0.18 -0.41 0.36
4 5 6
A A A
Frequencies -- 3460.9790 3589.3957 3589.5208
Red. masses -- 1.0272 1.0883 1.0883
Frc consts -- 7.2496 8.2615 8.2621
IR Inten -- 1.0593 0.2700 0.2709
Atom AN X Y Z X Y Z X Y Z
1 7 0.04 0.00 0.00 0.00 0.04 0.07 0.00 0.07 -0.04
2 1 -0.18 0.55 0.00 0.14 -0.35 0.02 0.27 -0.67 -0.01
3 1 -0.18 -0.27 0.47 0.17 0.22 -0.34 -0.26 -0.31 0.56
4 1 -0.18 -0.27 -0.48 -0.31 -0.38 -0.65 -0.01 0.00 -0.04
| no.1 | form of frequency | frequency |
|---|---|---|
| 1 | cell | |
| 2 | cell |
IR spectrum File:Spectrum nh3.txt
NH3 MO analysis
NH3 NBO analysis
charge range: -1.125 to 1.125
NH3BH3
optimisation NH3BH3_OPT.LOG
SUMMARY nh3bh3_sum.log