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' |
3496 |
3278 |
18.60 |
|
|
|
2 |
A' |
2210 |
2073 |
317.39 |
|
|
|
3 |
A' |
1307 |
1226 |
56.08 |
|
|
|
4 |
A' |
1090 |
1022 |
236.77 |
|
|
|
5 |
A' |
483 |
453 |
13.19 |
|
|
|
6 |
A" |
491 |
461 |
7.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4538.4 cm
-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 4256.1 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.