Vibrational Frequencies calculated at MP4/6-31G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3092 |
2952 |
|
|
|
|
| 2 |
A1 |
1589 |
1517 |
|
|
|
|
| 3 |
A1 |
1130 |
1079 |
|
|
|
|
| 4 |
A1 |
515 |
492 |
|
|
|
|
| 5 |
A2 |
1285 |
1227 |
|
|
|
|
| 6 |
B1 |
3167 |
3024 |
|
|
|
|
| 7 |
B1 |
1204 |
1149 |
|
|
|
|
| 8 |
B2 |
1502 |
1434 |
|
|
|
|
| 9 |
B2 |
1145 |
1093 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7314.3 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 6983.7 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.