Vibrational Frequencies calculated at MP2=FULL/aug-cc-pVTZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3171 |
3017 |
14.75 |
143.21 |
0.11 |
0.19 |
| 2 |
A1 |
1467 |
1396 |
1.47 |
6.78 |
0.74 |
0.85 |
| 3 |
A1 |
926 |
881 |
0.12 |
26.06 |
0.10 |
0.18 |
| 4 |
B1 |
966 |
919 |
54.27 |
0.00 |
0.75 |
0.86 |
| 5 |
B2 |
3226 |
3069 |
0.15 |
91.46 |
0.75 |
0.86 |
| 6 |
B2 |
927 |
882 |
4.63 |
0.05 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5341.4 cm
-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 5081.8 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.