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 |
A |
2242 |
2152 |
62.67 |
|
|
|
2 |
A |
767 |
736 |
0.89 |
|
|
|
3 |
A |
316 |
303 |
10.50 |
|
|
|
4 |
A |
247 |
237 |
0.21 |
|
|
|
5 |
B |
2243 |
2152 |
70.67 |
|
|
|
6 |
B |
770 |
738 |
5.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3292.0 cm
-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 3158.7 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.