Vibrational Frequencies calculated at HF/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 |
3111 |
2932 |
95.56 |
|
|
|
| 2 |
A1 |
1262 |
1189 |
4.23 |
|
|
|
| 3 |
A1 |
656 |
618 |
29.22 |
|
|
|
| 4 |
E |
3163 |
2980 |
83.73 |
|
|
|
| 4 |
E |
3163 |
2980 |
83.73 |
|
|
|
| 5 |
E |
1606 |
1513 |
4.89 |
|
|
|
| 5 |
E |
1606 |
1513 |
4.89 |
|
|
|
| 6 |
E |
508 |
479 |
192.15 |
|
|
|
| 6 |
E |
508 |
479 |
192.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7791.9 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 7341.6 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.