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' |
744 |
704 |
308.67 |
|
|
|
| 2 |
A' |
708 |
669 |
98.29 |
|
|
|
| 3 |
A' |
388 |
367 |
7.75 |
|
|
|
| 4 |
A' |
321 |
303 |
12.31 |
|
|
|
| 5 |
A" |
680 |
643 |
173.62 |
|
|
|
| 6 |
A" |
252 |
238 |
0.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1546.2 cm
-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 1461.8 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.