Vibrational Frequencies calculated at CCD/aug-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 |
1038 |
994 |
0.09 |
|
|
|
2 |
A |
844 |
808 |
38.30 |
|
|
|
3 |
A |
516 |
494 |
0.41 |
|
|
|
4 |
A |
222 |
212 |
0.33 |
|
|
|
5 |
B |
916 |
877 |
58.64 |
|
|
|
6 |
B |
626 |
599 |
13.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2081.2 cm
-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 1991.7 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.