Vibrational Frequencies calculated at CISD/6-311+G(3df,2p)
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
Σ |
3551 |
3273 |
151.04 |
|
|
|
| 2 |
Σ |
2232 |
2058 |
545.64 |
|
|
|
| 3 |
Σ |
1383 |
1275 |
26.47 |
|
|
|
| 4 |
Π |
613 |
565 |
0.02 |
|
|
|
| 4 |
Π |
569 |
524 |
9.51 |
|
|
|
| 5 |
Π |
425 |
391 |
27.84 |
|
|
|
| 5 |
Π |
330i |
305i |
132.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4220.8 cm
-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 3890.8 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.