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 |
A1 |
1949 |
1835 |
362.06 |
|
|
|
| 2 |
A1 |
1126 |
1060 |
122.25 |
|
|
|
| 3 |
A1 |
879 |
828 |
158.96 |
|
|
|
| 4 |
A1 |
751 |
707 |
77.14 |
|
|
|
| 5 |
B1 |
790 |
744 |
44.47 |
|
|
|
| 6 |
B1 |
299 |
282 |
73.43 |
|
|
|
| 7 |
B2 |
1245 |
1172 |
407.34 |
|
|
|
| 8 |
B2 |
784 |
738 |
57.22 |
|
|
|
| 9 |
B2 |
574 |
541 |
0.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4199.0 cm
-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 3952.9 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.