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' |
3172 |
3002 |
32.89 |
|
|
|
2 |
A' |
1955 |
1851 |
236.35 |
|
|
|
3 |
A' |
1437 |
1360 |
4.34 |
|
|
|
4 |
A' |
1154 |
1092 |
235.85 |
|
|
|
5 |
A' |
679 |
643 |
22.81 |
|
|
|
6 |
A" |
1059 |
1002 |
0.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4727.9 cm
-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 4475.0 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.