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 |
A' |
2963 |
2872 |
|
|
|
|
| 2 |
A' |
1701 |
1649 |
|
|
|
|
| 3 |
A' |
1335 |
1294 |
|
|
|
|
| 4 |
A' |
1037 |
1005 |
|
|
|
|
| 5 |
A' |
448 |
435 |
|
|
|
|
| 6 |
A" |
1002 |
971 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4242.9 cm
-1
Scaled (by 0.9693) Zero Point Vibrational Energy (zpe) 4112.7 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.