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' |
1826 |
1728 |
202.67 |
|
|
|
2 |
A' |
891 |
843 |
184.46 |
|
|
|
3 |
A' |
701 |
664 |
275.18 |
|
|
|
4 |
A' |
437 |
414 |
13.40 |
|
|
|
5 |
A' |
256 |
242 |
0.02 |
|
|
|
6 |
A" |
161 |
152 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2135.6 cm
-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 2021.3 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.