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 |
980 |
916 |
122.29 |
|
|
|
2 |
A1 |
675 |
631 |
2.06 |
|
|
|
3 |
A1 |
560 |
523 |
45.85 |
|
|
|
4 |
A1 |
229 |
214 |
0.42 |
|
|
|
5 |
A2 |
488 |
456 |
0.00 |
|
|
|
6 |
B1 |
983 |
919 |
137.93 |
|
|
|
7 |
B1 |
378 |
353 |
17.90 |
|
|
|
8 |
B2 |
936 |
874 |
529.49 |
|
|
|
9 |
B2 |
563 |
526 |
16.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2895.4 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 2705.5 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.