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 |
2261 |
2179 |
31.65 |
|
|
|
| 2 |
A1 |
983 |
947 |
187.14 |
|
|
|
| 3 |
A1 |
836 |
805 |
85.44 |
|
|
|
| 4 |
E |
2273 |
2190 |
125.58 |
|
|
|
| 5 |
E |
2273 |
2190 |
125.58 |
|
|
|
| 6 |
E |
960 |
925 |
89.31 |
|
|
|
| 7 |
E |
960 |
925 |
89.31 |
|
|
|
| 8 |
E |
725 |
698 |
54.54 |
|
|
|
| 9 |
E |
725 |
698 |
54.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5997.9 cm
-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 5778.4 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.