Vibrational Frequencies calculated at MP2/aug-cc-pVQZ
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 |
3307 |
3141 |
59.67 |
|
|
|
2 |
A1 |
1531 |
1454 |
14.70 |
|
|
|
3 |
A1 |
1059 |
1006 |
66.87 |
|
|
|
4 |
E |
3383 |
3213 |
6.64 |
|
|
|
4 |
E |
3383 |
3213 |
6.64 |
|
|
|
5 |
E |
1672 |
1588 |
16.83 |
|
|
|
5 |
E |
1672 |
1588 |
16.83 |
|
|
|
6 |
E |
1175 |
1116 |
15.48 |
|
|
|
6 |
E |
1175 |
1116 |
15.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9178.6 cm
-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 8717.0 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.