Vibrational Frequencies calculated at QCISD/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 |
562 |
537 |
0.01 |
|
|
|
2 |
A1 |
363 |
347 |
0.21 |
|
|
|
3 |
E |
722 |
690 |
44.92 |
|
|
|
3 |
E |
722 |
690 |
44.93 |
|
|
|
4 |
E |
269 |
257 |
0.20 |
|
|
|
4 |
E |
269 |
257 |
0.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1453.5 cm
-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 1388.8 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.