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 |
A' |
3898 |
3654 |
133.77 |
|
|
|
| 2 |
A' |
2413 |
2262 |
78.08 |
|
|
|
| 3 |
A' |
1288 |
1207 |
112.02 |
|
|
|
| 4 |
A' |
1102 |
1033 |
60.26 |
|
|
|
| 5 |
A' |
425 |
399 |
16.05 |
|
|
|
| 6 |
A" |
474 |
444 |
6.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4799.5 cm
-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 4500.0 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.