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 |
A |
745 |
699 |
21.45 |
|
|
|
| 2 |
A |
442 |
414 |
0.18 |
|
|
|
| 3 |
A |
208 |
195 |
0.03 |
|
|
|
| 4 |
A |
131 |
123 |
5.30 |
|
|
|
| 5 |
B |
735 |
689 |
49.28 |
|
|
|
| 6 |
B |
249 |
233 |
11.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1254.9 cm
-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 1176.8 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.