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' |
3576 |
3303 |
13.97 |
|
|
|
| 2 |
A' |
3286 |
3035 |
7.16 |
|
|
|
| 3 |
A' |
2206 |
2038 |
333.61 |
|
|
|
| 4 |
A' |
1520 |
1404 |
1.48 |
|
|
|
| 5 |
A' |
1214 |
1121 |
35.82 |
|
|
|
| 6 |
A' |
1100 |
1016 |
201.43 |
|
|
|
| 7 |
A' |
784 |
724 |
102.12 |
|
|
|
| 8 |
A' |
474 |
437 |
22.18 |
|
|
|
| 9 |
A" |
3378 |
3120 |
0.04 |
|
|
|
| 10 |
A" |
1060 |
979 |
0.65 |
|
|
|
| 11 |
A" |
961 |
887 |
63.36 |
|
|
|
| 12 |
A" |
427 |
394 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9992.3 cm
-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 9229.9 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.