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 |
1995 |
1879 |
375.72 |
8.09 |
0.29 |
0.46 |
2 |
A1 |
976 |
919 |
55.29 |
6.90 |
0.10 |
0.18 |
3 |
A1 |
576 |
542 |
6.45 |
1.30 |
0.75 |
0.86 |
4 |
B1 |
770 |
726 |
35.54 |
0.87 |
0.75 |
0.86 |
5 |
B2 |
1296 |
1221 |
406.46 |
0.29 |
0.75 |
0.86 |
6 |
B2 |
614 |
578 |
8.50 |
2.80 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3113.0 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 2933.0 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.