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 |
3452 |
3237 |
0.57 |
|
|
|
2 |
A1 |
1471 |
1380 |
47.76 |
|
|
|
3 |
A1 |
756 |
709 |
6.01 |
|
|
|
4 |
E |
3557 |
3336 |
9.38 |
|
|
|
4 |
E |
3557 |
3336 |
9.38 |
|
|
|
5 |
E |
1777 |
1667 |
33.80 |
|
|
|
5 |
E |
1777 |
1667 |
33.80 |
|
|
|
6 |
E |
1006 |
943 |
41.89 |
|
|
|
6 |
E |
1006 |
943 |
41.89 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9179.6 cm
-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 8608.7 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.