Vibrational Frequencies calculated at MP2/6-31G
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
Σg |
892 |
854 |
0.00 |
5.01 |
0.62 |
0.77 |
| 2 |
Σu |
1158 |
1108 |
219.95 |
0.00 |
0.00 |
0.00 |
| 3 |
Πu |
103 |
99 |
27.02 |
0.00 |
0.00 |
0.00 |
| 3 |
Πu |
103 |
99 |
27.02 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 1128.3 cm
-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 1079.6 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.