Vibrational Frequencies calculated at MP2/LANL2DZ
| 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 |
1343 |
1294 |
478.50 |
1.32 |
0.01 |
0.01 |
| 2 |
Σ |
419 |
404 |
0.04 |
56.80 |
0.37 |
0.54 |
| 3 |
Π |
292 |
281 |
13.43 |
0.61 |
0.75 |
0.86 |
| 3 |
Π |
292 |
281 |
13.43 |
0.61 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1173.3 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 1130.0 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.