Vibrational Frequencies calculated at QCISD/3-21G
| 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 |
900 |
873 |
72.71 |
|
|
|
| 2 |
A1 |
441 |
427 |
47.13 |
|
|
|
| 3 |
E |
922 |
894 |
95.85 |
|
|
|
| 3 |
E |
922 |
894 |
95.85 |
|
|
|
| 4 |
E |
316 |
306 |
8.55 |
|
|
|
| 4 |
E |
316 |
306 |
8.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1908.6 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 1849.8 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.