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' |
1774 |
1677 |
260.54 |
|
|
|
| 2 |
A' |
863 |
816 |
147.45 |
|
|
|
| 3 |
A' |
647 |
612 |
268.76 |
|
|
|
| 4 |
A' |
410 |
387 |
23.19 |
|
|
|
| 5 |
A' |
232 |
219 |
0.01 |
|
|
|
| 6 |
A" |
180 |
170 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2052.8 cm
-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 1940.7 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.