Vibrational Frequencies calculated at QCISD/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 |
444 |
426 |
0.18 |
|
|
|
| 2 |
A1 |
213 |
204 |
0.46 |
|
|
|
| 3 |
E |
586 |
562 |
30.59 |
|
|
|
| 3 |
E |
586 |
562 |
30.59 |
|
|
|
| 4 |
E |
153 |
147 |
0.31 |
|
|
|
| 4 |
E |
153 |
147 |
0.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1067.5 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 1024.2 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.