Vibrational Frequencies calculated at QCISD/6-31G**
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 |
3534 |
3327 |
1.00 |
|
|
|
2 |
A1 |
1141 |
1074 |
153.66 |
|
|
|
3 |
E |
3674 |
3459 |
0.38 |
|
|
|
3 |
E |
3674 |
3459 |
0.38 |
|
|
|
4 |
E |
1731 |
1629 |
13.81 |
|
|
|
4 |
E |
1731 |
1629 |
13.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7741.8 cm
-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 7288.1 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.