Vibrational Frequencies calculated at MP4=FULL/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 |
Ag |
3113 |
3113 |
|
|
|
|
| 2 |
Ag |
1635 |
1635 |
|
|
|
|
| 3 |
Ag |
1340 |
1340 |
|
|
|
|
| 4 |
Au |
988 |
988 |
|
|
|
|
| 5 |
B1u |
3084 |
3084 |
|
|
|
|
| 6 |
B1u |
1470 |
1470 |
|
|
|
|
| 7 |
B2g |
731 |
731 |
|
|
|
|
| 8 |
B2u |
3210 |
3210 |
|
|
|
|
| 9 |
B2u |
799 |
799 |
|
|
|
|
| 10 |
B3g |
3165 |
3165 |
|
|
|
|
| 11 |
B3g |
1196 |
1196 |
|
|
|
|
| 12 |
B3u |
906 |
906 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10817.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10817.9 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.