MRD:ds3817 mowiki
BH3
Summary
Optimisation
Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000070 0.001800 YES RMS Displacement 0.000035 0.001200 YES
Link: File:DS3817 BH3 FREQ.LOG
Frequency Analysis
Low frequencies --- -10.3498 -3.4492 -1.2454 -0.0055 0.4779 3.2165 Low frequencies --- 1162.9519 1213.1527 1213.1554
3D image of optimised BH3
JSMOL
Vibrational Spectrum of optimised BH3
| Mode | Frequency (cm-1) | Infrared (Intensity) | Symmetry | IR Activity | Vibration Type |
|---|---|---|---|---|---|
| 1 | 1163 | 93 | A2" | Yes | Out of plant wagging |
| 2 | 1213 | 14 | E' | Slight | In plane scissoring |
| 3 | 1213 | 14 | E' | Slight | In plane rocking |
| 4 | 2582 | 0 | A1' | No | Symmetric stretching |
| 5 | 2716 | 126 | E' | Yes | Asymmetric stretching |
| 6 | 2716 | 126 | E' | Yes | Asymmetric stretching |
NH3
Summary
Optimisation
Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000014 0.001800 YES RMS Displacement 0.000009 0.001200 YES
Link: File:DS3817 NH3 OPT+FREQ.LOG
Frequency Analysis
Low frequencies --- -0.0129 -0.0020 -0.0008 7.1032 8.1046 8.1049 Low frequencies --- 1089.3834 1693.9368 1693.9368
3D image of optimised NH3
JSMOL
BH3NH3
Summary
Optimisation
Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.000564 0.001800 YES RMS Displacement 0.000316 0.001200 YES
Link: File:DS3817 BH3NH3 OPT+FREQ.LOG
Frequency Analysis
Low frequencies --- -0.0252 -0.0030 0.0009 17.0275 17.0301 36.9251 Low frequencies --- 265.7528 632.2151 639.3365
3D image of optimised BH3NH3
JSMOL
Association Energies
Method and Basis Set: B3LYP/6-31G(d,p):
- E(BH3) = -26.61532363 a.u.
- E(NH3) = -56.55776873 a.u.
- E(NH3BH3) = -83.22468892 a.u.
- ΔE = E(NH3BH3)-[E(NH3)+E(BH3)] = (-83.22468892) - (-56.55776873 + (-26.61532363)) = -0.051597 a.u. = -135.47 kJmol-1
NI3
Summary
Optimisation
Optimised N-I bond length is 2.18362 Å
Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.000488 0.001800 YES RMS Displacement 0.000364 0.001200 YES
Link: File:DS3817 NI3 OPT+FREQ CHANGED.LOG
Frequency Analysis
Low frequencies --- -12.7378 -12.7317 -6.2903 -0.0040 0.0188 0.0633 Low frequencies --- 101.0325 101.0333 147.4123
3D image of optimised NI3
JSMOL
(NMe4)+
Summary
Optimisation
Optimised N-C bond length is 1.50956 Å
Optimised C-H bond length is 1.09019 Å
Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000251 0.001800 YES RMS Displacement 0.000081 0.001200 YES
Link: File:DS3817 -N(CH3)4-+ OPT+FREQ 2.LOG
Frequency Analysis
Low frequencies --- -0.0014 -0.0011 -0.0008 22.7149 22.7149 22.7149 Low frequencies --- 189.1568 292.9977 292.9977
3D image of optimised (NMe4)+
JSMOL