Vibrational Frequencies calculated at MP4=FULL/daug-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 |
3206 |
3206 |
|
|
|
|
2 |
A1 |
2156 |
2156 |
|
|
|
|
3 |
A1 |
1417 |
1417 |
|
|
|
|
4 |
A1 |
1136 |
1136 |
|
|
|
|
5 |
B1 |
584 |
584 |
|
|
|
|
6 |
B1 |
510 |
510 |
|
|
|
|
7 |
B2 |
3287 |
3287 |
|
|
|
|
8 |
B2 |
985 |
985 |
|
|
|
|
9 |
B2 |
427 |
427 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6853.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6853.5 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.