Vibrational Frequencies calculated at CISD/6-31G
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 |
3282 |
3078 |
0.38 |
|
|
|
2 |
A1 |
513 |
481 |
1.66 |
|
|
|
3 |
A1 |
218 |
205 |
0.02 |
|
|
|
4 |
E |
1212 |
1137 |
31.64 |
|
|
|
4 |
E |
1212 |
1137 |
31.64 |
|
|
|
5 |
E |
646 |
606 |
76.25 |
|
|
|
5 |
E |
646 |
606 |
76.25 |
|
|
|
6 |
E |
153 |
143 |
0.07 |
|
|
|
6 |
E |
153 |
143 |
0.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4017.2 cm
-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 3767.3 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.