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' |
3291 |
3190 |
|
|
|
|
2 |
A' |
3148 |
3051 |
|
|
|
|
3 |
A' |
1448 |
1403 |
|
|
|
|
4 |
A' |
1279 |
1239 |
|
|
|
|
5 |
A' |
1122 |
1087 |
|
|
|
|
6 |
A' |
1101 |
1068 |
|
|
|
|
7 |
A' |
547 |
530 |
|
|
|
|
8 |
A" |
774 |
750 |
|
|
|
|
9 |
A" |
637 |
618 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6673.2 cm
-1
Scaled (by 0.9693) Zero Point Vibrational Energy (zpe) 6468.3 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.