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 |
A' |
3265 |
3100 |
11.39 |
|
|
|
| 2 |
A' |
1637 |
1554 |
11.25 |
|
|
|
| 3 |
A' |
1284 |
1219 |
13.42 |
|
|
|
| 4 |
A' |
982 |
932 |
112.18 |
|
|
|
| 5 |
A' |
882 |
837 |
100.37 |
|
|
|
| 6 |
A' |
642 |
610 |
12.55 |
|
|
|
| 7 |
A' |
389 |
369 |
0.06 |
|
|
|
| 8 |
A' |
279 |
265 |
0.41 |
|
|
|
| 9 |
A' |
169 |
161 |
0.90 |
|
|
|
| 10 |
A" |
749 |
711 |
41.86 |
|
|
|
| 11 |
A" |
438 |
416 |
4.26 |
|
|
|
| 12 |
A" |
205 |
194 |
0.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5460.2 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 5183.9 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.