Vibrational Frequencies calculated at MP2=FULL/aug-cc-pVDZ
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 |
3285 |
3184 |
64.02 |
|
|
|
2 |
A1 |
1512 |
1466 |
12.73 |
|
|
|
3 |
A1 |
1042 |
1010 |
66.34 |
|
|
|
4 |
E |
3374 |
3270 |
4.09 |
|
|
|
4 |
E |
3374 |
3270 |
4.09 |
|
|
|
5 |
E |
1649 |
1599 |
15.69 |
|
|
|
5 |
E |
1649 |
1599 |
15.69 |
|
|
|
6 |
E |
1168 |
1132 |
17.16 |
|
|
|
6 |
E |
1168 |
1132 |
17.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9110.3 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 8829.7 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.