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 |
A' |
3351 |
3182 |
1.28 |
|
|
|
| 2 |
A' |
3256 |
3091 |
5.47 |
|
|
|
| 3 |
A' |
1726 |
1638 |
146.32 |
|
|
|
| 4 |
A' |
1427 |
1355 |
2.83 |
|
|
|
| 5 |
A' |
1230 |
1168 |
187.47 |
|
|
|
| 6 |
A' |
973 |
924 |
33.93 |
|
|
|
| 7 |
A' |
718 |
682 |
40.23 |
|
|
|
| 8 |
A' |
442 |
420 |
1.67 |
|
|
|
| 9 |
A' |
377 |
358 |
0.06 |
|
|
|
| 10 |
A" |
881 |
836 |
61.11 |
|
|
|
| 11 |
A" |
741 |
703 |
0.20 |
|
|
|
| 12 |
A" |
552 |
525 |
0.89 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7836.6 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 7440.0 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.