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 |
3899 |
3701 |
70.69 |
|
|
|
| 2 |
A |
3350 |
3181 |
8.86 |
|
|
|
| 3 |
A |
3219 |
3056 |
19.37 |
|
|
|
| 4 |
A |
1531 |
1453 |
8.28 |
|
|
|
| 5 |
A |
1385 |
1315 |
23.34 |
|
|
|
| 6 |
A |
1236 |
1173 |
103.78 |
|
|
|
| 7 |
A |
1079 |
1024 |
51.95 |
|
|
|
| 8 |
A |
617 |
586 |
79.86 |
|
|
|
| 9 |
A |
436 |
414 |
63.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8375.4 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 7951.6 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.