Vibrational Frequencies calculated at QCISD/6-31G(2df,p)
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 |
2402 |
2276 |
64.11 |
|
|
|
2 |
A1 |
866 |
820 |
70.74 |
|
|
|
3 |
A1 |
429 |
407 |
66.02 |
|
|
|
4 |
E |
1028 |
974 |
229.63 |
|
|
|
4 |
E |
1028 |
974 |
229.63 |
|
|
|
5 |
E |
856 |
811 |
27.30 |
|
|
|
5 |
E |
856 |
811 |
27.30 |
|
|
|
6 |
E |
311 |
295 |
11.17 |
|
|
|
6 |
E |
311 |
295 |
11.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4043.9 cm
-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 3831.2 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.