Vibrational Frequencies calculated at CCSD/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 |
2402 |
2275 |
64.78 |
|
|
|
2 |
A1 |
833 |
789 |
77.48 |
|
|
|
3 |
A1 |
402 |
381 |
83.75 |
|
|
|
4 |
E |
995 |
943 |
244.04 |
|
|
|
4 |
E |
995 |
943 |
244.04 |
|
|
|
5 |
E |
835 |
791 |
31.44 |
|
|
|
6 |
E |
287 |
272 |
15.59 |
|
|
|
5 |
E |
835 |
791 |
31.44 |
|
|
|
6 |
E |
287 |
272 |
15.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3935.3 cm
-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 3727.9 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.