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 |
1036 |
989 |
6.18 |
|
|
|
2 |
A |
688 |
657 |
43.50 |
|
|
|
3 |
A |
470 |
449 |
7.60 |
|
|
|
4 |
A |
216 |
206 |
0.36 |
|
|
|
5 |
B |
765 |
730 |
61.43 |
|
|
|
6 |
B |
578 |
552 |
32.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1876.9 cm
-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 1790.7 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.