Vibrational Frequencies calculated at CCSD/6-31G(2df,p)
| 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 |
2305 |
2179 |
29.36 |
|
|
|
| 2 |
A1 |
1030 |
974 |
223.03 |
|
|
|
| 3 |
A1 |
900 |
851 |
40.22 |
|
|
|
| 4 |
E |
2309 |
2183 |
132.17 |
|
|
|
| 5 |
E |
2309 |
2183 |
132.17 |
|
|
|
| 6 |
E |
994 |
939 |
91.96 |
|
|
|
| 7 |
E |
994 |
939 |
91.96 |
|
|
|
| 8 |
E |
745 |
705 |
60.08 |
|
|
|
| 9 |
E |
745 |
705 |
60.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6164.5 cm
-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 5828.5 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.