Vibrational Frequencies calculated at MP2=FULL/6-31+G**
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 |
1036 |
973 |
0.30 |
0.00 |
0.33 |
0.50 |
2 |
A1 |
392 |
368 |
54.67 |
656722.60 |
0.33 |
0.50 |
3 |
B2 |
1800 |
1691 |
324958.80 |
655.65 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1613.9 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 1515.8 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.