Vibrational Frequencies calculated at CCSD/cc-pVDZ
| 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 |
1413 |
1339 |
191.17 |
|
|
|
| 2 |
A1 |
878 |
832 |
214.73 |
|
|
|
| 3 |
A1 |
620 |
587 |
33.55 |
|
|
|
| 4 |
B1 |
782 |
740 |
18.23 |
|
|
|
| 5 |
B2 |
1906 |
1806 |
505.52 |
|
|
|
| 6 |
B2 |
593 |
562 |
3.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3095.8 cm
-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 2932.6 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.