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 |
2485 |
2341 |
2640.58 |
|
|
|
| 2 |
Σ |
2164 |
2039 |
184.78 |
|
|
|
| 3 |
Σ |
1044 |
984 |
0.43 |
|
|
|
| 4 |
Π |
683 |
644 |
76.30 |
|
|
|
| 4 |
Π |
683 |
644 |
76.30 |
|
|
|
| 5 |
Π |
160 |
150 |
1.02 |
|
|
|
| 5 |
Π |
160 |
150 |
1.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3689.5 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 3476.3 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.