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 |
3556 |
3362 |
3.88 |
|
|
|
2 |
A1 |
1605 |
1517 |
26.94 |
|
|
|
3 |
A1 |
792 |
749 |
126.89 |
|
|
|
4 |
B1 |
418 |
395 |
160.41 |
|
|
|
5 |
B2 |
3638 |
3439 |
3.75 |
|
|
|
6 |
B2 |
418 |
395 |
159.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5213.2 cm
-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 4928.6 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.