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' |
666 |
625 |
6.74 |
|
|
|
2 |
A' |
556 |
522 |
86.64 |
|
|
|
3 |
A' |
334 |
313 |
36.17 |
|
|
|
4 |
A' |
260 |
244 |
4.40 |
|
|
|
5 |
A" |
698 |
654 |
29.05 |
|
|
|
6 |
A" |
232 |
218 |
10.83 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1373.3 cm
-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 1287.8 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.