Vibrational Frequencies calculated at MP2/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 |
A1 |
3302 |
3147 |
58.24 |
|
|
|
2 |
A1 |
1526 |
1454 |
14.25 |
|
|
|
3 |
A1 |
1045 |
996 |
64.24 |
|
|
|
4 |
E |
3378 |
3219 |
6.61 |
|
|
|
4 |
E |
3378 |
3219 |
6.61 |
|
|
|
5 |
E |
1671 |
1593 |
16.54 |
|
|
|
5 |
E |
1671 |
1593 |
16.54 |
|
|
|
6 |
E |
1168 |
1113 |
15.59 |
|
|
|
6 |
E |
1168 |
1113 |
15.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9154.4 cm
-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 8723.2 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.