Vibrational Frequencies calculated at MP2/6-31G
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' |
3512 |
3360 |
21.76 |
79.59 |
0.38 |
0.55 |
2 |
A' |
1227 |
1174 |
58.66 |
8.12 |
0.70 |
0.82 |
3 |
A' |
648 |
620 |
1.03 |
4.77 |
0.34 |
0.51 |
Unscaled Zero Point Vibrational Energy (zpe) 2693.0 cm
-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 2576.7 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.