Vibrational Frequencies calculated at MP2=FULL/aug-cc-pVDZ
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' |
1128 |
1093 |
230.99 |
1.74 |
0.75 |
0.86 |
2 |
A' |
642 |
623 |
9.89 |
14.05 |
0.05 |
0.10 |
3 |
A' |
476 |
462 |
0.44 |
2.50 |
0.22 |
0.37 |
4 |
A' |
288 |
279 |
0.01 |
2.72 |
0.55 |
0.71 |
5 |
A" |
933 |
904 |
298.96 |
1.58 |
0.75 |
0.86 |
6 |
A" |
382 |
370 |
0.42 |
1.87 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1924.3 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 1865.0 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.