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 |
3193 |
2978 |
17.66 |
|
|
|
| 2 |
A1 |
1529 |
1426 |
8.40 |
|
|
|
| 3 |
A1 |
904 |
843 |
1.25 |
|
|
|
| 4 |
B1 |
964 |
899 |
50.12 |
|
|
|
| 5 |
B2 |
3298 |
3075 |
3.80 |
|
|
|
| 6 |
B2 |
955 |
891 |
5.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5421.2 cm
-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 5055.8 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.