Vibrational Frequencies calculated at CCD/6-31G(2df,p)
| 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 |
3678 |
3483 |
35.69 |
|
|
|
| 2 |
A1 |
2646 |
2507 |
85.67 |
|
|
|
| 3 |
A1 |
1678 |
1590 |
76.65 |
|
|
|
| 4 |
A1 |
1400 |
1326 |
59.24 |
|
|
|
| 5 |
A1 |
1187 |
1125 |
0.55 |
|
|
|
| 6 |
A2 |
881 |
834 |
0.00 |
|
|
|
| 7 |
B1 |
1045 |
989 |
34.76 |
|
|
|
| 8 |
B1 |
632 |
598 |
189.79 |
|
|
|
| 9 |
B2 |
3777 |
3578 |
31.49 |
|
|
|
| 10 |
B2 |
2727 |
2583 |
134.35 |
|
|
|
| 11 |
B2 |
1158 |
1097 |
36.34 |
|
|
|
| 12 |
B2 |
751 |
712 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10780.1 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 10210.9 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.