Vibrational Frequencies calculated at QCISD/6-311G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
3184 |
3049 |
10.57 |
|
|
|
| 2 |
A' |
1385 |
1326 |
25.93 |
|
|
|
| 3 |
A' |
1138 |
1090 |
195.70 |
|
|
|
| 4 |
A' |
762 |
730 |
39.64 |
|
|
|
| 5 |
A' |
469 |
449 |
1.64 |
|
|
|
| 6 |
A' |
291 |
279 |
0.09 |
|
|
|
| 7 |
A" |
1331 |
1274 |
71.18 |
|
|
|
| 8 |
A" |
848 |
812 |
239.63 |
|
|
|
| 9 |
A" |
382 |
366 |
0.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4895.7 cm
-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 4687.1 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.