Vibrational Frequencies calculated at MP2/6-31G**
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 |
2570 |
2407 |
4.51 |
171.64 |
0.00 |
0.00 |
2 |
A1 |
2169 |
2031 |
238.04 |
126.74 |
0.28 |
0.44 |
3 |
A1 |
1151 |
1078 |
17.43 |
28.54 |
0.56 |
0.72 |
4 |
A1 |
700 |
656 |
33.67 |
0.07 |
0.18 |
0.31 |
5 |
E |
2663 |
2494 |
52.20 |
92.68 |
0.75 |
0.86 |
5 |
E |
2663 |
2494 |
52.20 |
92.68 |
0.75 |
0.86 |
6 |
E |
1184 |
1109 |
0.03 |
24.47 |
0.75 |
0.86 |
6 |
E |
1184 |
1109 |
0.03 |
24.47 |
0.75 |
0.86 |
7 |
E |
858 |
804 |
0.68 |
0.17 |
0.75 |
0.86 |
7 |
E |
858 |
804 |
0.68 |
0.17 |
0.75 |
0.86 |
8 |
E |
300 |
281 |
11.48 |
0.36 |
0.75 |
0.86 |
8 |
E |
300 |
281 |
11.48 |
0.36 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8299.5 cm
-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 7772.4 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.