Vibrational Frequencies calculated at CID/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 |
2327 |
2327 |
58.92 |
|
|
|
2 |
A1 |
984 |
984 |
284.62 |
|
|
|
3 |
A1 |
560 |
560 |
75.63 |
|
|
|
4 |
E |
2336 |
2336 |
106.91 |
|
|
|
4 |
E |
2336 |
2336 |
106.91 |
|
|
|
5 |
E |
992 |
992 |
66.78 |
|
|
|
5 |
E |
992 |
992 |
66.78 |
|
|
|
6 |
E |
682 |
682 |
27.23 |
|
|
|
6 |
E |
682 |
682 |
27.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5944.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5944.9 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.