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 |
1804 |
1692 |
333.59 |
|
|
|
2 |
A1 |
395 |
371 |
10.03 |
|
|
|
3 |
A1 |
175 |
164 |
0.01 |
|
|
|
4 |
B1 |
510 |
478 |
7.04 |
|
|
|
5 |
B2 |
725 |
680 |
455.38 |
|
|
|
6 |
B2 |
347 |
326 |
2.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1977.8 cm
-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 1854.8 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.