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 |
777 |
740 |
66.78 |
|
|
|
| 2 |
A |
592 |
564 |
0.11 |
|
|
|
| 3 |
A |
271 |
258 |
0.46 |
|
|
|
| 4 |
A |
180 |
171 |
3.58 |
|
|
|
| 5 |
B |
753 |
717 |
157.02 |
|
|
|
| 6 |
B |
311 |
296 |
12.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1442.2 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 1373.5 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.