Vibrational Frequencies calculated at MP2=FULL/6-31G**
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A |
3817 |
3567 |
34.42 |
|
|
|
| 2 |
A |
3388 |
3165 |
6.61 |
|
|
|
| 3 |
A |
3236 |
3024 |
11.14 |
|
|
|
| 4 |
A |
1497 |
1399 |
6.01 |
|
|
|
| 5 |
A |
1378 |
1287 |
59.32 |
|
|
|
| 6 |
A |
1229 |
1148 |
28.61 |
|
|
|
| 7 |
A |
1189 |
1111 |
14.60 |
|
|
|
| 8 |
A |
917 |
856 |
11.29 |
|
|
|
| 9 |
A |
829 |
774 |
31.19 |
|
|
|
| 10 |
A |
489 |
457 |
1.79 |
|
|
|
| 11 |
A |
300 |
280 |
30.77 |
|
|
|
| 12 |
A |
200 |
187 |
122.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9233.8 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 8628.1 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.