Vibrational Frequencies calculated at QCISD/6-31+G**
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 |
679 |
642 |
33.35 |
|
|
|
2 |
A1 |
561 |
530 |
1.61 |
|
|
|
3 |
A1 |
235 |
222 |
16.42 |
|
|
|
4 |
B1 |
251 |
237 |
18.03 |
|
|
|
5 |
B2 |
616 |
582 |
353.04 |
|
|
|
6 |
B2 |
333 |
314 |
3.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1336.7 cm
-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 1263.8 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.