Vibrational Frequencies calculated at CCD/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 |
Ag |
981 |
920 |
0.00 |
|
|
|
2 |
Ag |
662 |
621 |
0.00 |
|
|
|
3 |
B1u |
713 |
669 |
5.16 |
|
|
|
4 |
B2u |
848 |
795 |
21.12 |
|
|
|
5 |
B3g |
976 |
915 |
0.00 |
|
|
|
6 |
B3u |
476 |
446 |
28.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2327.8 cm
-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 2182.5 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.