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 |
Σ |
2026 |
1933 |
498.88 |
10.93 |
0.46 |
0.63 |
2 |
Σ |
757 |
722 |
70.38 |
0.31 |
0.03 |
0.06 |
3 |
Π |
307 |
293 |
0.01 |
0.06 |
0.75 |
0.86 |
3 |
Π |
307 |
293 |
0.01 |
0.06 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1697.7 cm
-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 1620.5 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.