Vibrational Frequencies calculated at MP2/CEP-31G*
| 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 |
3192 |
3030 |
7.96 |
|
|
|
| 2 |
A1 |
2860 |
2716 |
31.43 |
|
|
|
| 3 |
A1 |
1493 |
1418 |
57.10 |
|
|
|
| 4 |
A1 |
1286 |
1221 |
1.73 |
|
|
|
| 5 |
B1 |
733 |
696 |
102.90 |
|
|
|
| 6 |
B1 |
590 |
560 |
28.37 |
|
|
|
| 7 |
B2 |
3284 |
3118 |
0.31 |
|
|
|
| 8 |
B2 |
942 |
895 |
43.44 |
|
|
|
| 9 |
B2 |
397 |
377 |
6.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7389.0 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 7015.1 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.