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' |
3288 |
3083 |
2.43 |
|
|
|
2 |
A' |
1353 |
1269 |
20.63 |
|
|
|
3 |
A' |
1094 |
1026 |
144.30 |
|
|
|
4 |
A' |
694 |
651 |
46.22 |
|
|
|
5 |
A' |
423 |
397 |
3.76 |
|
|
|
6 |
A' |
267 |
250 |
0.77 |
|
|
|
7 |
A" |
1302 |
1221 |
66.02 |
|
|
|
8 |
A" |
767 |
720 |
211.73 |
|
|
|
9 |
A" |
350 |
328 |
1.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4768.2 cm
-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 4471.6 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.