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 |
A |
3907 |
3694 |
53.24 |
|
|
|
2 |
A |
3347 |
3164 |
14.85 |
|
|
|
3 |
A |
3200 |
3025 |
24.90 |
|
|
|
4 |
A |
1528 |
1445 |
12.80 |
|
|
|
5 |
A |
1379 |
1304 |
28.41 |
|
|
|
6 |
A |
1204 |
1138 |
101.05 |
|
|
|
7 |
A |
1073 |
1015 |
53.16 |
|
|
|
8 |
A |
724 |
684 |
55.06 |
|
|
|
9 |
A |
444 |
420 |
110.72 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8402.8 cm
-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 7944.0 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.