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 |
935 |
890 |
81.56 |
6.85 |
0.27 |
0.42 |
2 |
A1 |
372 |
354 |
14.37 |
1.09 |
0.70 |
0.82 |
3 |
B2 |
953 |
906 |
119.68 |
5.52 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1129.8 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 1074.8 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.