Vibrational Frequencies calculated at MP2=FULL/6-31G*
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' |
1138 |
1072 |
18.27 |
40.36 |
0.75 |
0.85 |
2 |
A' |
680 |
641 |
11.25 |
10.33 |
0.34 |
0.51 |
3 |
A' |
372 |
351 |
11.98 |
9.84 |
0.63 |
0.77 |
Unscaled Zero Point Vibrational Energy (zpe) 1094.7 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 1031.5 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.