Vibrational Frequencies calculated at MP2=FULL/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 |
2959 |
2630 |
0.00 |
437.33 |
0.00 |
0.00 |
2 |
E |
1012 |
899 |
0.00 |
233.20 |
0.75 |
0.86 |
2 |
E |
1012 |
899 |
0.00 |
233.20 |
0.75 |
0.86 |
3 |
T2 |
1514 |
1346 |
302.14 |
4395.24 |
0.75 |
0.86 |
3 |
T2 |
1514 |
1346 |
302.14 |
4395.24 |
0.75 |
0.86 |
3 |
T2 |
1514 |
1346 |
302.14 |
4395.24 |
0.75 |
0.86 |
4 |
T2 |
4467i |
3970i |
18228.77 |
63743.04 |
0.75 |
0.86 |
4 |
T2 |
4467i |
3970i |
18228.77 |
63743.04 |
0.75 |
0.86 |
4 |
T2 |
4467i |
3970i |
18228.77 |
63743.04 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) -1938.3 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) -1722.9 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.