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' |
1693 |
1587 |
263.41 |
|
|
|
2 |
A' |
843 |
791 |
20.57 |
|
|
|
3 |
A' |
632 |
593 |
6.81 |
|
|
|
4 |
A' |
512 |
480 |
170.87 |
|
|
|
5 |
A' |
231 |
217 |
0.22 |
|
|
|
6 |
A" |
320 |
300 |
3.62 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2115.3 cm
-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 1983.7 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.