Vibrational Frequencies calculated at MP2=FULL/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 |
2396 |
2257 |
79.93 |
132.04 |
0.10 |
0.19 |
2 |
A1 |
1033 |
973 |
190.94 |
19.74 |
0.64 |
0.78 |
3 |
A1 |
890 |
838 |
50.00 |
5.15 |
0.20 |
0.33 |
4 |
A1 |
324 |
305 |
19.85 |
0.73 |
0.74 |
0.85 |
5 |
A2 |
773 |
728 |
0.00 |
14.86 |
0.75 |
0.86 |
6 |
B1 |
2406 |
2267 |
208.69 |
36.75 |
0.75 |
0.86 |
7 |
B1 |
745 |
702 |
157.15 |
4.93 |
0.75 |
0.86 |
8 |
B2 |
1059 |
997 |
366.17 |
3.21 |
0.75 |
0.86 |
9 |
B2 |
940 |
886 |
0.00 |
8.82 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5282.3 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 4977.0 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.