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 |
A1 |
1345 |
1272 |
230.88 |
|
|
|
| 2 |
A1 |
773 |
731 |
57.10 |
|
|
|
| 3 |
A1 |
600 |
567 |
2.69 |
|
|
|
| 4 |
A1 |
538 |
509 |
33.20 |
|
|
|
| 5 |
A1 |
175 |
165 |
0.00 |
|
|
|
| 6 |
A2 |
526 |
497 |
0.00 |
|
|
|
| 7 |
B1 |
911 |
861 |
256.87 |
|
|
|
| 8 |
B1 |
530 |
501 |
25.96 |
|
|
|
| 9 |
B1 |
258 |
244 |
0.06 |
|
|
|
| 10 |
B2 |
852 |
805 |
508.70 |
|
|
|
| 11 |
B2 |
601 |
568 |
38.82 |
|
|
|
| 12 |
B2 |
518 |
490 |
0.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3812.5 cm
-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 3604.3 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.