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 |
A' |
1209 |
1140 |
237.38 |
0.79 |
0.43 |
0.60 |
2 |
A' |
657 |
620 |
14.48 |
11.32 |
0.07 |
0.14 |
3 |
A' |
478 |
451 |
1.46 |
2.49 |
0.50 |
0.67 |
4 |
A' |
297 |
280 |
0.06 |
4.64 |
0.62 |
0.77 |
5 |
A" |
967 |
912 |
320.71 |
1.26 |
0.75 |
0.86 |
6 |
A" |
388 |
366 |
0.70 |
2.76 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1998.2 cm
-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 1884.3 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.