Vibrational Frequencies calculated at MP4/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' |
3432 |
3340 |
|
|
|
|
2 |
A' |
3152 |
3067 |
|
|
|
|
3 |
A' |
3048 |
2966 |
|
|
|
|
4 |
A' |
1649 |
1605 |
|
|
|
|
5 |
A' |
1469 |
1429 |
|
|
|
|
6 |
A' |
1367 |
1330 |
|
|
|
|
7 |
A' |
1062 |
1033 |
|
|
|
|
8 |
A" |
1150 |
1119 |
|
|
|
|
9 |
A" |
1070 |
1041 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8698.4 cm
-1
Scaled (by 0.9732) Zero Point Vibrational Energy (zpe) 8465.3 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.