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 |
A |
3793 |
3571 |
48.31 |
|
|
|
2 |
A |
3590 |
3379 |
21.42 |
|
|
|
3 |
A |
1643 |
1547 |
36.84 |
|
|
|
4 |
A |
1615 |
1521 |
146.49 |
|
|
|
5 |
A |
1268 |
1194 |
98.06 |
|
|
|
6 |
A |
1110 |
1045 |
71.73 |
|
|
|
7 |
A |
696 |
656 |
14.86 |
|
|
|
8 |
A |
624 |
588 |
3.31 |
|
|
|
9 |
A |
360 |
339 |
325.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7349.9 cm
-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 6919.2 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.