Vibrational Frequencies calculated at QCISD/STO-3G
| 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 |
3631 |
3631 |
91.51 |
|
|
|
| 2 |
Σ |
1987 |
1987 |
14.34 |
|
|
|
| 3 |
Σ |
1067 |
1067 |
1.98 |
|
|
|
| 4 |
Π |
560 |
560 |
5.95 |
|
|
|
| 4 |
Π |
523 |
523 |
10.52 |
|
|
|
| 5 |
Π |
393 |
393 |
0.52 |
|
|
|
| 5 |
Π |
302 |
302 |
24.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4231.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4231.8 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.