Vibrational Frequencies calculated at CCD/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 |
3288 |
3112 |
34.22 |
|
|
|
| 2 |
A1 |
1585 |
1500 |
7.11 |
|
|
|
| 3 |
A1 |
974 |
922 |
25.82 |
|
|
|
| 4 |
E |
3353 |
3174 |
0.68 |
|
|
|
| 4 |
E |
3353 |
3174 |
0.68 |
|
|
|
| 5 |
E |
1730 |
1638 |
13.88 |
|
|
|
| 5 |
E |
1730 |
1638 |
13.88 |
|
|
|
| 6 |
E |
1169 |
1107 |
27.91 |
|
|
|
| 6 |
E |
1169 |
1107 |
27.91 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9175.7 cm
-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 8684.8 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.