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 |
A' |
3212 |
3059 |
2.28 |
|
|
|
| 2 |
A' |
1355 |
1290 |
22.06 |
|
|
|
| 3 |
A' |
1141 |
1087 |
159.09 |
|
|
|
| 4 |
A' |
627 |
597 |
23.19 |
|
|
|
| 5 |
A' |
356 |
339 |
0.46 |
|
|
|
| 6 |
A' |
179 |
170 |
0.02 |
|
|
|
| 7 |
A" |
1229 |
1170 |
91.36 |
|
|
|
| 8 |
A" |
716 |
682 |
166.26 |
|
|
|
| 9 |
A" |
298 |
283 |
0.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4556.0 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 4338.6 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.