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 |
1831 |
1731 |
136.46 |
|
|
|
| 2 |
A1 |
1046 |
989 |
175.17 |
|
|
|
| 3 |
A1 |
625 |
591 |
2.75 |
|
|
|
| 4 |
A1 |
438 |
414 |
1.62 |
|
|
|
| 5 |
A1 |
266 |
252 |
0.23 |
|
|
|
| 6 |
A2 |
154 |
146 |
0.00 |
|
|
|
| 7 |
B1 |
556 |
526 |
8.89 |
|
|
|
| 8 |
B1 |
314 |
297 |
0.08 |
|
|
|
| 9 |
B2 |
1346 |
1273 |
148.22 |
|
|
|
| 10 |
B2 |
1026 |
970 |
114.98 |
|
|
|
| 11 |
B2 |
458 |
433 |
0.29 |
|
|
|
| 12 |
B2 |
190 |
180 |
2.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4125.3 cm
-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 3900.1 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.