Vibrational Frequencies calculated at CISD/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 |
A1 |
1253 |
1160 |
206.24 |
|
|
|
| 2 |
A1 |
603 |
559 |
133.80 |
|
|
|
| 3 |
A1 |
433 |
401 |
0.06 |
|
|
|
| 4 |
A1 |
223 |
206 |
0.02 |
|
|
|
| 5 |
A2 |
287 |
266 |
0.00 |
|
|
|
| 6 |
B1 |
647 |
599 |
361.78 |
|
|
|
| 7 |
B1 |
410 |
380 |
0.04 |
|
|
|
| 8 |
B2 |
1504 |
1392 |
238.89 |
|
|
|
| 9 |
B2 |
381 |
352 |
12.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2870.2 cm
-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 2657.2 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.