Vibrational Frequencies calculated at MP2=FULL/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 |
3207 |
3045 |
0.34 |
|
|
|
| 2 |
A1 |
2334 |
2216 |
33.89 |
|
|
|
| 3 |
A1 |
1406 |
1335 |
6.36 |
|
|
|
| 4 |
A1 |
1002 |
952 |
26.38 |
|
|
|
| 5 |
A1 |
952 |
904 |
27.08 |
|
|
|
| 6 |
A2 |
747 |
710 |
0.00 |
|
|
|
| 7 |
B1 |
781 |
742 |
36.06 |
|
|
|
| 8 |
B1 |
499 |
474 |
30.11 |
|
|
|
| 9 |
B2 |
3285 |
3119 |
0.12 |
|
|
|
| 10 |
B2 |
2352 |
2233 |
85.81 |
|
|
|
| 11 |
B2 |
831 |
789 |
63.04 |
|
|
|
| 12 |
B2 |
453 |
430 |
7.98 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8925.4 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 8473.8 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.