Vibrational Frequencies calculated at CID/aug-cc-pV(T+d)Z
| 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 |
2330 |
2330 |
33.55 |
|
|
|
| 2 |
A1 |
1032 |
1032 |
213.71 |
|
|
|
| 3 |
A1 |
902 |
902 |
77.13 |
|
|
|
| 4 |
E |
2328 |
2328 |
148.77 |
|
|
|
| 4 |
E |
2328 |
2328 |
148.77 |
|
|
|
| 5 |
E |
1008 |
1008 |
98.57 |
|
|
|
| 5 |
E |
1008 |
1008 |
98.57 |
|
|
|
| 6 |
E |
757 |
757 |
62.66 |
|
|
|
| 6 |
E |
757 |
757 |
62.66 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6225.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6225.1 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.