Vibrational Frequencies calculated at MP2/3-21G
| 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 |
1891 |
1805 |
254.23 |
5.14 |
0.35 |
0.52 |
| 2 |
A1 |
936 |
893 |
37.00 |
6.79 |
0.11 |
0.20 |
| 3 |
A1 |
555 |
530 |
8.69 |
2.00 |
0.75 |
0.86 |
| 4 |
B1 |
730 |
697 |
38.43 |
0.80 |
0.75 |
0.86 |
| 5 |
B2 |
1286 |
1228 |
338.52 |
0.25 |
0.75 |
0.86 |
| 6 |
B2 |
616 |
588 |
10.39 |
3.57 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3006.8 cm
-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 2870.0 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.