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 |
3824 |
3649 |
65.91 |
|
|
|
2 |
A |
1161 |
1108 |
41.23 |
|
|
|
3 |
A |
862 |
822 |
46.92 |
|
|
|
4 |
A |
559 |
534 |
62.58 |
|
|
|
5 |
A |
396 |
378 |
144.98 |
|
|
|
6 |
A |
283 |
270 |
5.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3542.3 cm
-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 3379.7 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.