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 |
2438 |
2317 |
75.14 |
80.73 |
0.17 |
0.29 |
| 2 |
A1 |
853 |
811 |
92.11 |
4.01 |
0.00 |
0.00 |
| 3 |
A1 |
422 |
401 |
85.27 |
1.05 |
0.72 |
0.84 |
| 4 |
E |
1018 |
967 |
310.27 |
0.84 |
0.75 |
0.86 |
| 4 |
E |
1018 |
967 |
310.27 |
0.84 |
0.75 |
0.86 |
| 5 |
E |
877 |
834 |
15.45 |
11.86 |
0.75 |
0.86 |
| 5 |
E |
877 |
834 |
15.45 |
11.86 |
0.75 |
0.86 |
| 6 |
E |
308 |
292 |
15.66 |
0.89 |
0.75 |
0.86 |
| 6 |
E |
308 |
292 |
15.66 |
0.89 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4059.0 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 3857.3 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.