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 |
1344 |
1271 |
642.88 |
|
|
|
| 2 |
A1 |
1005 |
951 |
90.73 |
|
|
|
| 3 |
A1 |
697 |
659 |
1.10 |
|
|
|
| 4 |
A1 |
345 |
327 |
58.21 |
|
|
|
| 5 |
A1 |
196 |
185 |
27.70 |
|
|
|
| 6 |
A2 |
105 |
99 |
0.00 |
|
|
|
| 7 |
B1 |
854 |
808 |
20.66 |
|
|
|
| 8 |
B1 |
116 |
110 |
55.31 |
|
|
|
| 9 |
B2 |
1585 |
1498 |
798.18 |
|
|
|
| 10 |
B2 |
730 |
690 |
12.21 |
|
|
|
| 11 |
B2 |
370 |
350 |
132.79 |
|
|
|
| 12 |
B2 |
352 |
333 |
0.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3850.3 cm
-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 3640.1 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.