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 |
A |
3264 |
3044 |
16.30 |
|
|
|
| 2 |
A |
1366 |
1274 |
74.74 |
|
|
|
| 3 |
A |
1214 |
1132 |
159.59 |
|
|
|
| 4 |
A |
891 |
831 |
47.68 |
|
|
|
| 5 |
A |
798 |
744 |
32.14 |
|
|
|
| 6 |
A |
411 |
383 |
2.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3971.3 cm
-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 3703.6 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.