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 |
A1' |
2603 |
2523 |
|
|
|
|
2 |
A2" |
1167 |
1131 |
|
|
|
|
3 |
E' |
2733 |
2649 |
|
|
|
|
3 |
E' |
2732 |
2649 |
|
|
|
|
4 |
E' |
1231 |
1193 |
|
|
|
|
4 |
E' |
1230 |
1193 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5847.9 cm
-1
Scaled (by 0.9693) Zero Point Vibrational Energy (zpe) 5668.3 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.