Vibrational Frequencies calculated at MP2/CEP-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 |
3114 |
3009 |
37.56 |
155.92 |
0.16 |
0.28 |
| 2 |
A1 |
1488 |
1438 |
0.67 |
21.29 |
0.40 |
0.57 |
| 3 |
A1 |
848 |
820 |
7.93 |
26.42 |
0.43 |
0.61 |
| 4 |
B1 |
984 |
951 |
121.20 |
2.51 |
0.75 |
0.86 |
| 5 |
B2 |
3244 |
3135 |
22.08 |
85.27 |
0.75 |
0.86 |
| 6 |
B2 |
997 |
963 |
25.63 |
24.02 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5337.7 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 5157.8 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.