Vibrational Frequencies calculated at MP2/3-21G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
1033 |
983 |
5.53 |
13.32 |
0.17 |
0.29 |
2 |
A1 |
493 |
469 |
30.81 |
5.23 |
0.73 |
0.84 |
3 |
B2 |
1289 |
1227 |
26.64 |
15.28 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1407.7 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 1339.2 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.