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' |
3302 |
3144 |
5.67 |
|
|
|
| 2 |
A' |
1884 |
1794 |
57.01 |
|
|
|
| 3 |
A' |
1419 |
1351 |
118.25 |
|
|
|
| 4 |
A' |
1316 |
1253 |
161.87 |
|
|
|
| 5 |
A' |
1198 |
1141 |
119.92 |
|
|
|
| 6 |
A' |
950 |
904 |
58.38 |
|
|
|
| 7 |
A' |
620 |
590 |
3.48 |
|
|
|
| 8 |
A' |
480 |
458 |
2.62 |
|
|
|
| 9 |
A' |
227 |
216 |
4.87 |
|
|
|
| 10 |
A" |
771 |
734 |
27.09 |
|
|
|
| 11 |
A" |
539 |
513 |
2.74 |
|
|
|
| 12 |
A" |
308 |
293 |
5.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6506.2 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 6195.9 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.