Vibrational Frequencies calculated at MP2/CEP-31G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
1951 |
1885 |
463.47 |
321.58 |
0.50 |
0.66 |
2 |
A' |
767 |
741 |
51.47 |
33.30 |
0.74 |
0.85 |
3 |
A' |
431 |
417 |
89.84 |
38.54 |
0.43 |
0.61 |
Unscaled Zero Point Vibrational Energy (zpe) 1574.4 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 1521.4 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.