Vibrational Frequencies calculated at CCD/6-311G*
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' |
3845 |
3672 |
54.89 |
|
|
|
2 |
A' |
1836 |
1754 |
93.79 |
|
|
|
3 |
A' |
1406 |
1343 |
211.29 |
|
|
|
4 |
A' |
939 |
897 |
185.98 |
|
|
|
5 |
A' |
705 |
673 |
53.69 |
|
|
|
6 |
A" |
587 |
560 |
133.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4658.9 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 4449.8 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.