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 |
1815 |
1709 |
11.24 |
|
|
|
| 2 |
A1 |
1219 |
1148 |
286.70 |
|
|
|
| 3 |
A1 |
576 |
542 |
0.41 |
|
|
|
| 4 |
A1 |
335 |
316 |
2.66 |
|
|
|
| 5 |
A1 |
170 |
160 |
1.29 |
|
|
|
| 6 |
A2 |
523 |
492 |
0.00 |
|
|
|
| 7 |
A2 |
150 |
141 |
0.00 |
|
|
|
| 8 |
B1 |
346 |
326 |
1.63 |
|
|
|
| 9 |
B2 |
1265 |
1190 |
15.87 |
|
|
|
| 10 |
B2 |
985 |
927 |
165.55 |
|
|
|
| 11 |
B2 |
439 |
414 |
0.18 |
|
|
|
| 12 |
B2 |
421 |
397 |
1.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4122.4 cm
-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 3880.8 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.