Vibrational Frequencies calculated at CCSD=FULL/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 |
3255 |
3091 |
52.02 |
|
|
|
| 2 |
A1 |
1585 |
1506 |
3.25 |
|
|
|
| 3 |
A1 |
953 |
905 |
27.87 |
|
|
|
| 4 |
E |
3303 |
3137 |
4.00 |
|
|
|
| 4 |
E |
3303 |
3137 |
4.00 |
|
|
|
| 5 |
E |
1725 |
1638 |
11.77 |
|
|
|
| 5 |
E |
1725 |
1638 |
11.77 |
|
|
|
| 6 |
E |
1164 |
1106 |
31.04 |
|
|
|
| 6 |
E |
1164 |
1106 |
31.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9088.4 cm
-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 8632.1 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.