Vibrational Frequencies calculated at MP2/Def2TZVPP
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 |
1721 |
1638 |
135.80 |
152.04 |
0.30 |
0.46 |
2 |
Σ |
1045 |
995 |
0.48 |
19.41 |
0.28 |
0.44 |
3 |
Π |
408 |
388 |
2.93 |
0.07 |
0.75 |
0.86 |
3 |
Π |
408 |
388 |
2.93 |
0.07 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1791.0 cm
-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 1704.1 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.