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 |
A1 |
3507 |
3357 |
0.98 |
|
|
|
| 2 |
A1 |
2401 |
2299 |
1212.35 |
|
|
|
| 3 |
A1 |
1226 |
1174 |
156.37 |
|
|
|
| 4 |
A1 |
202 |
193 |
16.14 |
|
|
|
| 5 |
E |
3633 |
3478 |
4.25 |
|
|
|
| 5 |
E |
3633 |
3478 |
4.25 |
|
|
|
| 6 |
E |
1755 |
1681 |
33.27 |
|
|
|
| 6 |
E |
1755 |
1681 |
33.27 |
|
|
|
| 7 |
E |
767 |
734 |
89.67 |
|
|
|
| 7 |
E |
767 |
734 |
89.67 |
|
|
|
| 8 |
E |
249 |
238 |
18.07 |
|
|
|
| 8 |
E |
249 |
238 |
18.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10071.7 cm
-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 9642.6 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.