Vibrational Frequencies calculated at QCISD/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 |
A |
3870 |
3644 |
49.93 |
|
|
|
2 |
A |
2723 |
2564 |
41.13 |
|
|
|
3 |
A |
1253 |
1179 |
46.52 |
|
|
|
4 |
A |
1039 |
979 |
6.09 |
|
|
|
5 |
A |
775 |
729 |
44.68 |
|
|
|
6 |
A |
504 |
474 |
97.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5082.0 cm
-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 4784.2 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.