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' |
3364 |
3274 |
0.00 |
|
|
|
2 |
A' |
1336 |
1300 |
0.00 |
|
|
|
3 |
A' |
952 |
926 |
0.00 |
|
|
|
4 |
A' |
489 |
476 |
0.00 |
|
|
|
5 |
A" |
1449 |
1411 |
0.00 |
|
|
|
6 |
A" |
865 |
842 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4227.7 cm
-1
Scaled (by 0.9732) Zero Point Vibrational Energy (zpe) 4114.4 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.