Vibrational Frequencies calculated at CCSD/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 |
2284 |
2183 |
32.38 |
|
|
|
| 2 |
A1 |
1002 |
957 |
197.70 |
|
|
|
| 3 |
A1 |
880 |
841 |
74.48 |
|
|
|
| 4 |
E |
2288 |
2187 |
136.68 |
|
|
|
| 5 |
E |
2288 |
2187 |
136.68 |
|
|
|
| 6 |
E |
979 |
936 |
89.45 |
|
|
|
| 7 |
E |
979 |
936 |
89.45 |
|
|
|
| 8 |
E |
739 |
706 |
57.62 |
|
|
|
| 9 |
E |
739 |
706 |
57.62 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6088.6 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 5819.5 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.