Vibrational Frequencies calculated at MP2/6-31+G**
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 |
2369 |
2229 |
42.12 |
228.18 |
0.04 |
0.08 |
2 |
A1 |
1038 |
977 |
288.45 |
11.53 |
0.68 |
0.81 |
3 |
A1 |
851 |
800 |
90.16 |
5.79 |
0.36 |
0.53 |
4 |
E |
2379 |
2237 |
177.14 |
57.29 |
0.75 |
0.86 |
4 |
E |
2379 |
2237 |
177.14 |
57.29 |
0.75 |
0.86 |
5 |
E |
1016 |
956 |
117.75 |
16.83 |
0.75 |
0.86 |
5 |
E |
1016 |
956 |
117.75 |
16.83 |
0.75 |
0.86 |
6 |
E |
737 |
694 |
60.36 |
15.06 |
0.75 |
0.86 |
6 |
E |
737 |
694 |
60.36 |
15.06 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6261.2 cm
-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 5889.3 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.