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 |
Σ |
2252 |
2002 |
109.44 |
1.56 |
0.13 |
0.23 |
2 |
Σ |
927 |
824 |
3.29 |
22.35 |
0.29 |
0.45 |
3 |
Π |
443 |
394 |
0.49 |
0.60 |
0.75 |
0.86 |
3 |
Π |
443 |
394 |
0.49 |
0.60 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2032.6 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 1806.8 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.