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 |
908 |
866 |
152.32 |
|
|
|
2 |
A1 |
450 |
430 |
9.99 |
|
|
|
3 |
A1 |
154 |
147 |
9.88 |
|
|
|
4 |
B1 |
236 |
226 |
76.14 |
|
|
|
5 |
B2 |
652 |
622 |
247.86 |
|
|
|
6 |
B2 |
201 |
192 |
29.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1300.5 cm
-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 1240.9 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.