Vibrational Frequencies calculated at MP4=FULL/aug-cc-pVDZ
| 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 |
2327 |
2270 |
|
|
|
|
| 2 |
A1 |
974 |
950 |
|
|
|
|
| 3 |
A1 |
819 |
799 |
|
|
|
|
| 4 |
A1 |
292 |
284 |
|
|
|
|
| 5 |
A2 |
728 |
710 |
|
|
|
|
| 6 |
B1 |
2348 |
2290 |
|
|
|
|
| 7 |
B1 |
702 |
684 |
|
|
|
|
| 8 |
B2 |
946 |
922 |
|
|
|
|
| 9 |
B2 |
870 |
849 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5003.3 cm
-1
Scaled (by 0.9752) Zero Point Vibrational Energy (zpe) 4879.2 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.