Vibrational Frequencies calculated at CID/6-311G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3232 |
3232 |
4.68 |
|
|
|
2 |
A1 |
1501 |
1501 |
0.32 |
|
|
|
3 |
A1 |
614 |
614 |
4.15 |
|
|
|
4 |
A1 |
182 |
182 |
0.08 |
|
|
|
5 |
A2 |
1184 |
1184 |
0.00 |
|
|
|
6 |
B1 |
3314 |
3314 |
0.10 |
|
|
|
7 |
B1 |
855 |
855 |
5.53 |
|
|
|
8 |
B2 |
1303 |
1303 |
85.16 |
|
|
|
9 |
B2 |
711 |
711 |
73.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6447.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6447.8 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.