Mtp16y2complab
BH3
Method and basis set- 6-31G(d,p)
Low frequencies --- -4.8294 -1.2074 -0.0054 1.0243 9.1094 9.1890 Low frequencies --- 1162.9789 1213.1709 1213.1736
BH3 |
| Mode | Freq(cm-1) | Infrared | Symmetry |
|---|---|---|---|
| 1 | 1163 | 92 (active IR) | A2 |
| 2 | 1213 | 14 | E' |
| 3 | 1213 | 14 | E' |
| 4 | 2582 | 0 | A1' |
| 5 | 2715 | 126 (active IR) | E' |
| 6 | 2715 | 126 (active IR) | E' |
NH3
Method and basis set- 6-31G(d,p)
Low frequencies --- -33.0992 -33.0981 -12.4484 -0.0046 0.0110 0.0466 Low frequencies --- 1088.6659 1694.0140 1694.0140
NH3 |
BH3NH3
Method and basis set- 6-31G(d,p)
Low frequencies --- -0.2277 -0.1210 -0.0119 12.5700 14.6319 14.7161 Low frequencies --- 263.0621 631.1966 638.5291
NH3BH3 |
BBr3
Method and basis set- 6-31G(d,p)
Low frequencies --- 0.0078 0.0087 0.0163 32.0641 33.1879 33.5896 Low frequencies --- 159.7471 160.0459 252.9582
Ng611 (talk) 20:47, 15 May 2018 (BST) Missing quite a few things here (association energy, discussion of MO theory and vibrations etc.).
C6H6
Low frequencies --- -17.0537 -14.3774 -9.3919 -0.0007 -0.0004 0.0007 Low frequencies --- 413.7989 414.4772 620.8619
C6H6 |
B3H6N3
Low frequencies --- -514.8126 -153.8426 -90.8638 -8.2474 -3.6443 -0.0007 Low frequencies --- -0.0004 0.0003 9.9570
B3H6N3 |
COMPARISONS - charge distribution
Ng611 (talk) 20:49, 15 May 2018 (BST) Again, quite a few bits of information missing here (Discussion of aromaticity, MO analysis etc.). You have good results, but you need to analyse them.