Vibrational Frequencies calculated at QCISD/6-311G**
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 |
3893 |
3714 |
64.04 |
|
|
|
2 |
A |
2709 |
2584 |
30.26 |
|
|
|
3 |
A |
1213 |
1157 |
34.44 |
|
|
|
4 |
A |
1049 |
1001 |
6.62 |
|
|
|
5 |
A |
754 |
720 |
41.59 |
|
|
|
6 |
A |
508 |
485 |
97.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5062.5 cm
-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 4830.2 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.