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 |
A1 |
1102 |
1039 |
6.47 |
923958.80 |
0.33 |
0.50 |
2 |
A1 |
733 |
691 |
128.55 |
1635.47 |
0.30 |
0.46 |
3 |
B2 |
872 |
823 |
2528.69 |
0.06 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1353.3 cm
-1
Scaled (by 0.9434) Zero Point Vibrational Energy (zpe) 1276.7 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.