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 |
2734 |
2384 |
13.15 |
60.27 |
0.04 |
0.09 |
| 2 |
A1 |
1182 |
1030 |
256.47 |
8.79 |
0.70 |
0.83 |
| 3 |
A1 |
914 |
797 |
0.97 |
4.13 |
0.39 |
0.56 |
| 4 |
E |
2786 |
2429 |
31.01 |
33.70 |
0.75 |
0.86 |
| 4 |
E |
2786 |
2429 |
31.01 |
33.70 |
0.75 |
0.86 |
| 5 |
E |
1174 |
1024 |
88.89 |
22.05 |
0.75 |
0.86 |
| 5 |
E |
1174 |
1024 |
88.89 |
22.05 |
0.75 |
0.86 |
| 6 |
E |
811 |
708 |
87.28 |
6.68 |
0.75 |
0.86 |
| 6 |
E |
811 |
708 |
87.28 |
6.68 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7185.7 cm
-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 6265.3 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.