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 |
846 |
807 |
194.16 |
|
|
|
2 |
A1 |
522 |
498 |
47.86 |
|
|
|
3 |
A1 |
235 |
224 |
39.74 |
|
|
|
4 |
B1 |
269 |
257 |
114.88 |
|
|
|
5 |
B2 |
974 |
929 |
154.81 |
|
|
|
6 |
B2 |
184 |
176 |
18.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1515.2 cm
-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 1445.7 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.