Vibrational Frequencies calculated at CCD/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 |
A1 |
3201 |
3001 |
15.34 |
|
|
|
| 2 |
A1 |
1535 |
1439 |
6.04 |
|
|
|
| 3 |
A1 |
937 |
878 |
0.04 |
|
|
|
| 4 |
B1 |
970 |
909 |
55.14 |
|
|
|
| 5 |
B2 |
3305 |
3099 |
4.03 |
|
|
|
| 6 |
B2 |
962 |
902 |
5.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5454.4 cm
-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 5114.0 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.