Vibrational Frequencies calculated at CISD/3-21G*
| 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 |
3337 |
3119 |
7.15 |
|
|
|
| 2 |
A1 |
1847 |
1725 |
16.29 |
|
|
|
| 3 |
A1 |
1377 |
1287 |
9.29 |
|
|
|
| 4 |
A1 |
1035 |
968 |
50.18 |
|
|
|
| 5 |
A1 |
235 |
220 |
3.29 |
|
|
|
| 6 |
A2 |
987 |
922 |
0.00 |
|
|
|
| 7 |
A2 |
523 |
489 |
0.00 |
|
|
|
| 8 |
B1 |
863 |
806 |
28.37 |
|
|
|
| 9 |
B2 |
3306 |
3089 |
0.02 |
|
|
|
| 10 |
B2 |
1500 |
1402 |
12.93 |
|
|
|
| 11 |
B2 |
1172 |
1095 |
71.43 |
|
|
|
| 12 |
B2 |
771 |
720 |
23.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8476.2 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 7920.1 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.