Vibrational Frequencies calculated at CCD/LANL2DZ
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 |
2970 |
2801 |
54.63 |
|
|
|
2 |
A1 |
1668 |
1574 |
28.19 |
|
|
|
3 |
A1 |
1522 |
1435 |
10.24 |
|
|
|
4 |
B1 |
1162 |
1096 |
13.16 |
|
|
|
5 |
B2 |
3059 |
2885 |
111.98 |
|
|
|
6 |
B2 |
1245 |
1174 |
8.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5813.6 cm
-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 5482.8 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.