Vibrational Frequencies calculated at MP2/CEP-121G
| 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 |
3809 |
3717 |
164.34 |
|
|
|
| 2 |
Σ |
2859 |
2790 |
9.61 |
|
|
|
| 3 |
Σ |
1740 |
1698 |
16.39 |
|
|
|
| 4 |
Π |
739 |
721 |
4.14 |
|
|
|
| 4 |
Π |
739 |
721 |
4.14 |
|
|
|
| 5 |
Π |
555 |
541 |
174.05 |
|
|
|
| 5 |
Π |
555 |
541 |
174.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5496.6 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 5364.7 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.