Vibrational Frequencies calculated at MP2/aug-cc-pVQZ
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 |
2357 |
2239 |
56.54 |
202.95 |
0.06 |
0.11 |
2 |
A1 |
1013 |
962 |
132.31 |
3.96 |
0.71 |
0.83 |
3 |
A1 |
868 |
825 |
72.23 |
6.67 |
0.08 |
0.15 |
4 |
A1 |
319 |
303 |
18.16 |
0.41 |
0.70 |
0.82 |
5 |
A2 |
749 |
711 |
0.00 |
5.42 |
0.75 |
0.86 |
6 |
B1 |
2365 |
2246 |
138.95 |
29.00 |
0.75 |
0.86 |
7 |
B1 |
722 |
685 |
133.07 |
1.88 |
0.75 |
0.86 |
8 |
B2 |
992 |
942 |
310.54 |
0.01 |
0.75 |
0.86 |
9 |
B2 |
913 |
867 |
3.86 |
3.57 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5148.5 cm
-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 4889.5 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.