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' |
820 |
757 |
0.00 |
|
|
|
| 2 |
A1' |
739 |
683 |
0.00 |
|
|
|
| 3 |
A2" |
874 |
807 |
175.37 |
|
|
|
| 4 |
A2" |
421 |
389 |
67.22 |
|
|
|
| 5 |
E' |
927 |
856 |
124.04 |
|
|
|
| 5 |
E' |
927 |
856 |
124.04 |
|
|
|
| 6 |
E' |
373 |
345 |
60.80 |
|
|
|
| 6 |
E' |
373 |
345 |
60.80 |
|
|
|
| 7 |
E' |
147 |
135 |
0.13 |
|
|
|
| 7 |
E' |
147 |
135 |
0.13 |
|
|
|
| 8 |
E" |
397 |
367 |
0.00 |
|
|
|
| 8 |
E" |
397 |
367 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3269.9 cm
-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 3020.4 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.