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' |
1125 |
1061 |
155.45 |
1.58 |
0.57 |
0.73 |
2 |
A' |
847 |
799 |
221.13 |
2.61 |
0.55 |
0.71 |
3 |
A' |
472 |
445 |
1.86 |
6.49 |
0.03 |
0.06 |
4 |
A' |
345 |
325 |
0.04 |
2.82 |
0.51 |
0.67 |
5 |
A' |
276 |
260 |
0.18 |
6.28 |
0.21 |
0.35 |
6 |
A' |
171 |
161 |
0.03 |
2.48 |
0.63 |
0.77 |
7 |
A" |
764 |
720 |
224.48 |
3.63 |
0.75 |
0.86 |
8 |
A" |
310 |
292 |
0.01 |
2.76 |
0.75 |
0.86 |
9 |
A" |
206 |
194 |
0.07 |
2.67 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2258.0 cm
-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 2129.3 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.