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 |
1231 |
1094 |
182.09 |
4.15 |
0.33 |
0.50 |
2 |
A1 |
659 |
586 |
26.60 |
7.70 |
0.01 |
0.03 |
3 |
A1 |
437 |
388 |
0.23 |
6.94 |
0.27 |
0.42 |
4 |
A1 |
240 |
214 |
1.70 |
4.01 |
0.69 |
0.81 |
5 |
A2 |
293 |
261 |
0.00 |
2.32 |
0.75 |
0.86 |
6 |
B1 |
940 |
835 |
281.81 |
7.57 |
0.75 |
0.86 |
7 |
B1 |
418 |
371 |
1.14 |
4.58 |
0.75 |
0.86 |
8 |
B2 |
1387 |
1233 |
117.41 |
0.01 |
0.75 |
0.86 |
9 |
B2 |
404 |
359 |
10.78 |
2.16 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3004.7 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 2670.9 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.