Vibrational Frequencies calculated at CID/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' |
712 |
666 |
132.39 |
|
|
|
| 2 |
A' |
546 |
511 |
85.66 |
|
|
|
| 3 |
A' |
304 |
284 |
15.97 |
|
|
|
| 4 |
A' |
257 |
241 |
12.26 |
|
|
|
| 5 |
A" |
696 |
651 |
70.78 |
|
|
|
| 6 |
A" |
207 |
194 |
1.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1361.3 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 1273.1 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.