Vibrational Frequencies calculated at MP2/6-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
1990 |
1877 |
374.37 |
8.09 |
0.30 |
0.46 |
2 |
A1 |
973 |
918 |
55.20 |
6.94 |
0.10 |
0.18 |
3 |
A1 |
574 |
541 |
6.45 |
1.31 |
0.75 |
0.86 |
4 |
B1 |
766 |
722 |
35.53 |
0.87 |
0.75 |
0.86 |
5 |
B2 |
1293 |
1220 |
406.38 |
0.30 |
0.75 |
0.86 |
6 |
B2 |
612 |
577 |
8.45 |
2.81 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3104.2 cm
-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 2927.2 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.