Vibrational Frequencies calculated at CISD/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 |
2463 |
2290 |
29.27 |
|
|
|
2 |
A1 |
1041 |
968 |
21.04 |
|
|
|
3 |
E |
2469 |
2295 |
67.38 |
|
|
|
3 |
E |
2469 |
2295 |
67.38 |
|
|
|
4 |
E |
1169 |
1087 |
13.33 |
|
|
|
4 |
E |
1169 |
1087 |
13.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5389.7 cm
-1
Scaled (by 0.9298) Zero Point Vibrational Energy (zpe) 5011.4 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.