Vibrational Frequencies calculated at CCSD(T)/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 |
A1 |
3151 |
3033 |
|
|
|
|
2 |
A1 |
1776 |
1709 |
|
|
|
|
3 |
A1 |
1378 |
1327 |
|
|
|
|
4 |
A1 |
829 |
797 |
|
|
|
|
5 |
B1 |
703 |
677 |
|
|
|
|
6 |
B1 |
371 |
357 |
|
|
|
|
7 |
B2 |
3252 |
3130 |
|
|
|
|
8 |
B2 |
928 |
893 |
|
|
|
|
9 |
B2 |
326 |
314 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6356.7 cm
-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 6118.4 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.