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 |
Σ |
2241 |
2114 |
366.77 |
0.38 |
0.01 |
0.01 |
2 |
Σ |
1297 |
1224 |
13.85 |
30.70 |
0.18 |
0.31 |
3 |
Π |
588 |
554 |
2.52 |
0.01 |
0.75 |
0.86 |
3 |
Π |
588 |
554 |
2.52 |
0.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2356.2 cm
-1
Scaled (by 0.9434) Zero Point Vibrational Energy (zpe) 2222.9 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.