Vibrational Frequencies calculated at MP3=FULL/TZVP
| 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 |
3962 |
3700 |
201.10 |
|
|
|
| 2 |
Σ |
2937 |
2742 |
13.69 |
|
|
|
| 3 |
Σ |
1883 |
1758 |
47.19 |
|
|
|
| 4 |
Π |
763 |
713 |
0.76 |
|
|
|
| 4 |
Π |
763 |
713 |
0.76 |
|
|
|
| 5 |
Π |
448 |
418 |
147.94 |
|
|
|
| 5 |
Π |
448 |
418 |
147.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5601.8 cm
-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 5230.4 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.