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 |
3212 |
3001 |
4.84 |
|
|
|
| 2 |
A1 |
1571 |
1468 |
0.15 |
|
|
|
| 3 |
A1 |
704 |
658 |
14.50 |
|
|
|
| 4 |
A1 |
294 |
275 |
0.68 |
|
|
|
| 5 |
A2 |
1264 |
1181 |
0.00 |
|
|
|
| 6 |
B1 |
3285 |
3070 |
0.00 |
|
|
|
| 7 |
B1 |
949 |
886 |
2.27 |
|
|
|
| 8 |
B2 |
1382 |
1291 |
35.66 |
|
|
|
| 9 |
B2 |
740 |
691 |
115.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6700.3 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 6260.8 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.