Vibrational Frequencies calculated at QCISD/6-311G**
| 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 |
3727 |
37.18 |
|
|
|
| 2 |
A |
3165 |
3019 |
43.91 |
|
|
|
| 3 |
A |
3070 |
2929 |
69.62 |
|
|
|
| 4 |
A |
1563 |
1491 |
4.75 |
|
|
|
| 5 |
A |
1504 |
1435 |
55.52 |
|
|
|
| 6 |
A |
1440 |
1374 |
14.62 |
|
|
|
| 7 |
A |
1303 |
1243 |
7.06 |
|
|
|
| 8 |
A |
1180 |
1126 |
157.40 |
|
|
|
| 9 |
A |
1111 |
1060 |
106.89 |
|
|
|
| 10 |
A |
1063 |
1015 |
100.41 |
|
|
|
| 11 |
A |
560 |
535 |
42.17 |
|
|
|
| 12 |
A |
400 |
382 |
116.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10132.6 cm
-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 9667.5 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.