Vibrational Frequencies calculated at QCISD/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 |
3290 |
3117 |
7.17 |
|
|
|
| 2 |
A1 |
1815 |
1720 |
41.53 |
|
|
|
| 3 |
A1 |
1316 |
1247 |
30.09 |
|
|
|
| 4 |
A1 |
1048 |
993 |
52.95 |
|
|
|
| 5 |
A1 |
228 |
216 |
2.34 |
|
|
|
| 6 |
A2 |
867 |
821 |
0.00 |
|
|
|
| 7 |
A2 |
512 |
485 |
0.00 |
|
|
|
| 8 |
B1 |
811 |
768 |
29.07 |
|
|
|
| 9 |
B2 |
3265 |
3093 |
1.96 |
|
|
|
| 10 |
B2 |
1437 |
1362 |
33.84 |
|
|
|
| 11 |
B2 |
1182 |
1120 |
97.53 |
|
|
|
| 12 |
B2 |
783 |
742 |
26.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8276.6 cm
-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 7841.3 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.