180519hf
BH3 optimisation: B3LYP/3-21G level
Summary
Item section of output
Item Value Threshold Converged?
Maximum Force 0.000203 0.000450 YES
RMS Force 0.000098 0.000300 YES
Maximum Displacement 0.000849 0.001800 YES
RMS Displacement 0.000415 0.001200 YES
Predicted change in Energy=-1.436187D-07
Optimization completed.
Link to log file
The optimisation file is linked to here
BH3 optimisation: 3-21G/6-31G(d,p) level
Summary
Item section of output
Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.000737 0.001800 YES RMS Displacement 0.000395 0.001200 YES Predicted change in Energy=-1.355408D-07 Optimization completed.
Link to log file
The optimisation file is linked to here
Jmol image of optimised BH3
test molecule |
BH3 with D3h symmetry and frequency analysis
BH3 frequency and MOs summary
Section of file
Low frequencies --- -0.4072 -0.1962 -0.0055 25.2514 27.2430 27.2460
Low frequencies --- 1163.1897 1213.3128 1213.3155
Diagonal vibrational polarizability:
0.7185611 0.7184609 1.8403802
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 -- 1163.1897 1213.3128 1213.3155
Red. masses -- 1.2531 1.1072 1.1072
Frc consts -- 0.9989 0.9603 0.9603
IR Inten -- 92.5285 14.0641 14.0677
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
Link to log file
The optimisation file is linked to here
IR spectrum or BH3
Vibrational spectrum for NH3
| Wavenumber (cm-1 | Intensity (arbitrary units) | Symmetry | IR active? | Type |
| 1163 | 92 | A2 | yes | out-of-plane bend |
| 1213 | 14 | E' | slight | in-plane bend |
| 1213 | 14 | E' | slight | in-plane bend |
| 2582 | 0 | A'1 | no | symmetric stretch |
| 2714 | 126 | E' | yes | asymmetric stretch |
| 2714 | 126 | E' | yes | asymmetric stretch |