Vibrational Frequencies calculated at MP2/6-311G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
1362 |
1295 |
168.17 |
|
|
|
2 |
A1 |
815 |
775 |
206.51 |
|
|
|
3 |
A1 |
518 |
492 |
136.57 |
|
|
|
4 |
B1 |
748 |
711 |
10.94 |
|
|
|
5 |
B2 |
2035 |
1933 |
276.80 |
|
|
|
6 |
B2 |
559 |
531 |
8.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3018.0 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 2868.0 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.