Vibrational Frequencies calculated at QCISD/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 |
A1 |
904 |
870 |
133.83 |
|
|
|
| 2 |
A1 |
486 |
468 |
29.74 |
|
|
|
| 3 |
E |
871 |
838 |
194.77 |
|
|
|
| 3 |
E |
871 |
838 |
194.77 |
|
|
|
| 4 |
E |
346 |
333 |
5.06 |
|
|
|
| 4 |
E |
346 |
333 |
5.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1912.1 cm
-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 1840.2 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.