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 |
A |
1038 |
970 |
6.05 |
|
|
|
2 |
A |
929 |
868 |
0.03 |
|
|
|
3 |
A |
398 |
372 |
0.30 |
|
|
|
4 |
A |
143 |
134 |
0.31 |
|
|
|
5 |
B |
1038 |
969 |
11.33 |
|
|
|
6 |
B |
511 |
478 |
4.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2028.9 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 1895.8 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.