Vibrational Frequencies calculated at MP4=FULL/aug-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 |
A1 |
3627 |
3516 |
|
|
|
|
| 2 |
A1 |
2598 |
2518 |
|
|
|
|
| 3 |
A1 |
1664 |
1613 |
|
|
|
|
| 4 |
A1 |
1369 |
1327 |
|
|
|
|
| 5 |
A1 |
1165 |
1129 |
|
|
|
|
| 6 |
A2 |
865 |
838 |
|
|
|
|
| 7 |
B1 |
1020 |
989 |
|
|
|
|
| 8 |
B1 |
632 |
613 |
|
|
|
|
| 9 |
B2 |
3709 |
3595 |
|
|
|
|
| 10 |
B2 |
2682 |
2600 |
|
|
|
|
| 11 |
B2 |
1130 |
1095 |
|
|
|
|
| 12 |
B2 |
732 |
709 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10596.0 cm
-1
Scaled (by 0.9693) Zero Point Vibrational Energy (zpe) 10270.7 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.