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 |
A1 |
1367 |
1292 |
201.41 |
|
|
|
| 2 |
A1 |
841 |
795 |
246.46 |
|
|
|
| 3 |
A1 |
606 |
573 |
41.04 |
|
|
|
| 4 |
B1 |
748 |
707 |
13.11 |
|
|
|
| 5 |
B2 |
1826 |
1727 |
546.22 |
|
|
|
| 6 |
B2 |
564 |
533 |
2.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2975.5 cm
-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 2813.1 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.