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 |
2215 |
2116 |
16.64 |
|
|
|
2 |
A1 |
1060 |
1013 |
16.95 |
|
|
|
3 |
A1 |
718 |
686 |
17.33 |
|
|
|
4 |
E |
2373 |
2268 |
3.48 |
|
|
|
4 |
E |
2373 |
2268 |
3.48 |
|
|
|
5 |
E |
1090 |
1042 |
2.47 |
|
|
|
5 |
E |
1090 |
1042 |
2.47 |
|
|
|
6 |
E |
783 |
748 |
0.37 |
|
|
|
6 |
E |
783 |
748 |
0.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6243.1 cm
-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 5965.3 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.