Vibrational Frequencies calculated at MP2/6-311G*
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 |
1996 |
1897 |
426.95 |
8.70 |
0.24 |
0.38 |
2 |
A1 |
976 |
928 |
64.71 |
6.12 |
0.10 |
0.18 |
3 |
A1 |
590 |
561 |
7.02 |
1.56 |
0.75 |
0.86 |
4 |
B1 |
788 |
749 |
37.61 |
0.79 |
0.75 |
0.86 |
5 |
B2 |
1266 |
1203 |
452.90 |
0.17 |
0.75 |
0.86 |
6 |
B2 |
626 |
595 |
7.94 |
3.04 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3121.2 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 2966.1 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.