Vibrational Frequencies calculated at CCD/aug-cc-pVDZ
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' |
1824 |
1759 |
177.57 |
|
|
|
2 |
A' |
1005 |
970 |
4.93 |
|
|
|
3 |
A' |
820 |
790 |
42.31 |
|
|
|
4 |
A' |
527 |
508 |
179.54 |
|
|
|
5 |
A' |
322 |
311 |
0.79 |
|
|
|
6 |
A" |
347 |
335 |
0.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2422.2 cm
-1
Scaled (by 0.9645) Zero Point Vibrational Energy (zpe) 2336.2 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.