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 |
A1 |
833 |
769 |
59.33 |
|
|
|
| 2 |
A1 |
652 |
602 |
0.02 |
|
|
|
| 3 |
A1 |
398 |
368 |
39.53 |
|
|
|
| 4 |
A1 |
177 |
164 |
0.93 |
|
|
|
| 5 |
A2 |
396 |
366 |
0.00 |
|
|
|
| 6 |
B1 |
832 |
769 |
102.00 |
|
|
|
| 7 |
B1 |
267 |
247 |
15.35 |
|
|
|
| 8 |
B2 |
705 |
651 |
337.94 |
|
|
|
| 9 |
B2 |
433 |
400 |
19.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2347.0 cm
-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 2167.9 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.