Vibrational Frequencies calculated at CID/3-21G*
| 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 |
3384 |
3149 |
0.11 |
|
|
|
| 2 |
A1 |
1430 |
1330 |
44.69 |
|
|
|
| 3 |
A1 |
814 |
757 |
5.00 |
|
|
|
| 4 |
E |
3468 |
3227 |
4.74 |
|
|
|
| 4 |
E |
3468 |
3227 |
4.74 |
|
|
|
| 5 |
E |
1793 |
1669 |
23.63 |
|
|
|
| 5 |
E |
1793 |
1669 |
23.63 |
|
|
|
| 6 |
E |
954 |
888 |
43.68 |
|
|
|
| 6 |
E |
954 |
888 |
43.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9028.6 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 8401.1 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.