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 |
A1 |
2325 |
2219 |
56.60 |
|
|
|
2 |
A1 |
1000 |
954 |
362.41 |
|
|
|
3 |
A1 |
553 |
528 |
75.47 |
|
|
|
4 |
E |
2337 |
2229 |
114.34 |
|
|
|
4 |
E |
2337 |
2229 |
114.34 |
|
|
|
5 |
E |
987 |
942 |
87.52 |
|
|
|
5 |
E |
987 |
942 |
87.52 |
|
|
|
6 |
E |
695 |
663 |
37.82 |
|
|
|
6 |
E |
695 |
663 |
37.82 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5957.8 cm
-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 5684.3 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.