Vibrational Frequencies calculated at MP2/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 |
3890 |
3694 |
204.86 |
|
|
|
| 2 |
Σ |
2912 |
2765 |
6.45 |
|
|
|
| 3 |
Σ |
1799 |
1708 |
19.72 |
|
|
|
| 4 |
Π |
727 |
690 |
2.50 |
|
|
|
| 4 |
Π |
727 |
690 |
2.50 |
|
|
|
| 5 |
Π |
481 |
457 |
111.12 |
|
|
|
| 5 |
Π |
481 |
457 |
111.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5508.9 cm
-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 5230.7 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.