Vibrational Frequencies calculated at CCD/6-31+G**
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 |
1408 |
1326 |
198.66 |
|
|
|
2 |
A1 |
861 |
811 |
255.30 |
|
|
|
3 |
A1 |
626 |
590 |
41.04 |
|
|
|
4 |
B1 |
767 |
723 |
14.21 |
|
|
|
5 |
B2 |
1936 |
1824 |
589.60 |
|
|
|
6 |
B2 |
584 |
550 |
2.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3090.3 cm
-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 2912.0 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.