Vibrational Frequencies calculated at MP3/cc-pVTZ
| 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 |
3949 |
3731 |
199.24 |
|
|
|
| 2 |
Σ |
2907 |
2746 |
14.23 |
|
|
|
| 3 |
Σ |
1876 |
1772 |
45.61 |
|
|
|
| 4 |
Π |
747 |
706 |
1.03 |
|
|
|
| 4 |
Π |
747 |
706 |
1.03 |
|
|
|
| 5 |
Π |
516 |
488 |
122.24 |
|
|
|
| 5 |
Π |
516 |
488 |
122.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5629.5 cm
-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 5318.2 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.