Vibrational Frequencies calculated at CCD/cc-pVTZ
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' |
1238 |
1156 |
233.97 |
|
|
|
2 |
A' |
635 |
593 |
9.43 |
|
|
|
3 |
A' |
474 |
443 |
1.02 |
|
|
|
4 |
A' |
288 |
269 |
0.02 |
|
|
|
5 |
A" |
963 |
899 |
268.89 |
|
|
|
6 |
A" |
392 |
366 |
0.91 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1995.1 cm
-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 1862.9 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.