Vibrational Frequencies calculated at MP4=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' |
3271 |
3150 |
|
|
|
|
| 2 |
A' |
3234 |
3114 |
|
|
|
|
| 3 |
A' |
1710 |
1646 |
|
|
|
|
| 4 |
A' |
1371 |
1320 |
|
|
|
|
| 5 |
A' |
1268 |
1221 |
|
|
|
|
| 6 |
A' |
1084 |
1043 |
|
|
|
|
| 7 |
A' |
819 |
788 |
|
|
|
|
| 8 |
A' |
663 |
639 |
|
|
|
|
| 9 |
A' |
195 |
188 |
|
|
|
|
| 10 |
A" |
888 |
855 |
|
|
|
|
| 11 |
A" |
766 |
738 |
|
|
|
|
| 12 |
A" |
456 |
439 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7861.9 cm
-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 7570.2 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.