Vibrational Frequencies calculated at CCSD/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 |
2217 |
2135 |
71.44 |
|
|
|
2 |
A1 |
934 |
899 |
30.71 |
|
|
|
3 |
E |
2226 |
2145 |
108.60 |
|
|
|
3 |
E |
2226 |
2145 |
108.60 |
|
|
|
4 |
E |
1029 |
991 |
13.98 |
|
|
|
4 |
E |
1029 |
991 |
13.98 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4830.4 cm
-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 4653.6 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.