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 |
A1 |
1434 |
1370 |
197.41 |
|
|
|
2 |
A1 |
912 |
871 |
239.14 |
|
|
|
3 |
A1 |
657 |
627 |
28.25 |
|
|
|
4 |
B1 |
798 |
762 |
17.72 |
|
|
|
5 |
B2 |
1969 |
1881 |
569.76 |
|
|
|
6 |
B2 |
620 |
592 |
3.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3194.8 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 3051.3 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.