Vibrational Frequencies calculated at CID/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' |
4020 |
3713 |
0.00 |
|
|
|
| 2 |
A' |
724 |
669 |
0.00 |
|
|
|
| 3 |
A' |
672 |
620 |
0.00 |
|
|
|
| 4 |
A" |
353 |
326 |
565.10 |
|
|
|
| 5 |
A" |
279 |
258 |
24.72 |
|
|
|
| 6 |
E' |
4016 |
3709 |
131.59 |
|
|
|
| 6 |
E' |
4016 |
3709 |
131.59 |
|
|
|
| 7 |
E' |
976 |
902 |
182.24 |
|
|
|
| 7 |
E' |
976 |
902 |
182.24 |
|
|
|
| 8 |
E' |
696 |
643 |
286.31 |
|
|
|
| 8 |
E' |
696 |
643 |
286.31 |
|
|
|
| 9 |
E' |
236 |
218 |
39.29 |
|
|
|
| 9 |
E' |
236 |
218 |
39.29 |
|
|
|
| 10 |
E" |
358 |
331 |
0.00 |
|
|
|
| 10 |
E" |
358 |
331 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9305.8 cm
-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 8595.8 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.