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 |
752 |
704 |
20.95 |
|
|
|
| 2 |
A |
443 |
414 |
0.23 |
|
|
|
| 3 |
A |
209 |
196 |
0.02 |
|
|
|
| 4 |
A |
130 |
122 |
5.30 |
|
|
|
| 5 |
B |
743 |
694 |
47.23 |
|
|
|
| 6 |
B |
250 |
234 |
11.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1263.4 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 1181.6 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.