Vibrational Frequencies calculated at CCSD/6-31G*
| 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 |
2297 |
2169 |
39.58 |
|
|
|
| 2 |
A1 |
1043 |
985 |
282.26 |
|
|
|
| 3 |
A1 |
899 |
849 |
35.29 |
|
|
|
| 4 |
E |
2306 |
2178 |
186.64 |
|
|
|
| 5 |
E |
2306 |
2178 |
186.64 |
|
|
|
| 6 |
E |
973 |
918 |
112.13 |
|
|
|
| 7 |
E |
973 |
918 |
112.13 |
|
|
|
| 8 |
E |
752 |
711 |
64.89 |
|
|
|
| 9 |
E |
752 |
711 |
64.89 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6150.7 cm
-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 5808.1 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.