Vibrational Frequencies calculated at MP2/STO-3G
| 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 |
3362 |
2931 |
0.00 |
63.75 |
0.14 |
0.24 |
| 2 |
A1 |
1669 |
1455 |
7.03 |
26.85 |
0.62 |
0.77 |
| 3 |
A1 |
935 |
815 |
0.01 |
3.94 |
0.27 |
0.43 |
| 4 |
B1 |
987 |
861 |
16.20 |
0.10 |
0.75 |
0.86 |
| 5 |
B2 |
3504 |
3055 |
5.65 |
37.59 |
0.75 |
0.86 |
| 6 |
B2 |
1058 |
922 |
0.22 |
3.09 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5757.3 cm
-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 5019.8 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.