Vibrational Frequencies calculated at MP2=FULL/3-21G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
1615 |
1542 |
357.98 |
643.07 |
0.41 |
0.59 |
2 |
A' |
830 |
793 |
88.72 |
104.73 |
0.73 |
0.84 |
3 |
A' |
492 |
470 |
14.12 |
887.87 |
0.36 |
0.53 |
Unscaled Zero Point Vibrational Energy (zpe) 1468.8 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 1402.4 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.