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 |
3267 |
3089 |
8.66 |
|
|
|
| 2 |
A |
1341 |
1268 |
54.71 |
|
|
|
| 3 |
A |
1160 |
1097 |
209.93 |
|
|
|
| 4 |
A |
889 |
840 |
51.31 |
|
|
|
| 5 |
A |
800 |
756 |
28.38 |
|
|
|
| 6 |
A |
409 |
386 |
2.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3932.9 cm
-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 3718.2 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.