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 |
850 |
802 |
130.55 |
7.46 |
0.44 |
0.61 |
2 |
A1 |
358 |
337 |
7.96 |
0.73 |
0.52 |
0.68 |
3 |
B2 |
831 |
784 |
189.99 |
6.31 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1019.3 cm
-1
Scaled (by 0.9434) Zero Point Vibrational Energy (zpe) 961.6 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.