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 |
A1 |
1430 |
1354 |
189.11 |
|
|
|
2 |
A1 |
905 |
857 |
219.10 |
|
|
|
3 |
A1 |
650 |
615 |
12.33 |
|
|
|
4 |
B1 |
778 |
737 |
17.71 |
|
|
|
5 |
B2 |
1953 |
1849 |
492.26 |
|
|
|
6 |
B2 |
595 |
564 |
2.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3156.0 cm
-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 2987.2 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.