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' |
3201 |
3039 |
0.95 |
|
|
|
| 2 |
A' |
3160 |
3000 |
5.74 |
|
|
|
| 3 |
A' |
1974 |
1874 |
369.53 |
|
|
|
| 4 |
A' |
1493 |
1417 |
3.49 |
|
|
|
| 5 |
A' |
1193 |
1132 |
16.92 |
|
|
|
| 6 |
A' |
819 |
777 |
589.79 |
|
|
|
| 7 |
A' |
589 |
559 |
165.31 |
|
|
|
| 8 |
A' |
474 |
450 |
49.36 |
|
|
|
| 9 |
A" |
3328 |
3160 |
5.01 |
|
|
|
| 10 |
A" |
1145 |
1087 |
6.08 |
|
|
|
| 11 |
A" |
963 |
914 |
13.79 |
|
|
|
| 12 |
A" |
349 |
331 |
5.32 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9343.1 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 8870.3 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.