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 |
1367 |
1302 |
222.79 |
|
|
|
| 2 |
A1 |
795 |
757 |
47.51 |
|
|
|
| 3 |
A1 |
639 |
608 |
1.90 |
|
|
|
| 4 |
A1 |
549 |
523 |
33.39 |
|
|
|
| 5 |
A1 |
174 |
166 |
0.01 |
|
|
|
| 6 |
A2 |
540 |
514 |
0.00 |
|
|
|
| 7 |
B1 |
947 |
901 |
237.80 |
|
|
|
| 8 |
B1 |
544 |
518 |
27.76 |
|
|
|
| 9 |
B1 |
273 |
260 |
0.35 |
|
|
|
| 10 |
B2 |
918 |
874 |
437.88 |
|
|
|
| 11 |
B2 |
613 |
584 |
37.54 |
|
|
|
| 12 |
B2 |
528 |
503 |
0.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3943.1 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 3755.0 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.