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' |
743 |
695 |
0.00 |
|
|
|
| 2 |
A1' |
704 |
659 |
0.00 |
|
|
|
| 3 |
A2" |
846 |
791 |
133.09 |
|
|
|
| 4 |
A2" |
390 |
365 |
89.72 |
|
|
|
| 5 |
E' |
865 |
809 |
97.85 |
|
|
|
| 5 |
E' |
865 |
809 |
97.85 |
|
|
|
| 6 |
E' |
354 |
331 |
82.91 |
|
|
|
| 6 |
E' |
354 |
331 |
82.91 |
|
|
|
| 7 |
E' |
143 |
134 |
0.37 |
|
|
|
| 7 |
E' |
143 |
134 |
0.37 |
|
|
|
| 8 |
E" |
369 |
345 |
0.00 |
|
|
|
| 8 |
E" |
369 |
345 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3072.6 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 2873.5 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.