Vibrational Frequencies calculated at HF/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 |
Σ |
4133 |
3894 |
228.73 |
|
|
|
| 2 |
Σ |
3025 |
2850 |
45.80 |
|
|
|
| 3 |
Σ |
1976 |
1862 |
84.81 |
|
|
|
| 4 |
Π |
840 |
791 |
2.07 |
|
|
|
| 4 |
Π |
840 |
791 |
2.07 |
|
|
|
| 5 |
Π |
595 |
561 |
174.30 |
|
|
|
| 5 |
Π |
595 |
561 |
174.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6001.6 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 5654.8 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.