Vibrational Frequencies calculated at MP2/6-311+G(3df,2p)
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' |
2099 |
1981 |
244.43 |
192.34 |
0.40 |
0.57 |
2 |
A' |
800 |
755 |
49.71 |
3.82 |
0.29 |
0.45 |
3 |
A' |
422 |
398 |
75.05 |
19.35 |
0.23 |
0.37 |
Unscaled Zero Point Vibrational Energy (zpe) 1660.4 cm
-1
Scaled (by 0.9434) Zero Point Vibrational Energy (zpe) 1566.4 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.