Vibrational Frequencies calculated at MP2=FULL/STO-3G
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' |
1594 |
1417 |
1888.35 |
427.60 |
0.68 |
0.81 |
2 |
A' |
715 |
635 |
27.55 |
71.16 |
0.48 |
0.65 |
3 |
A' |
351 |
312 |
9.13 |
4.88 |
0.70 |
0.82 |
Unscaled Zero Point Vibrational Energy (zpe) 1329.5 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 1181.8 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.