Vibrational Frequencies calculated at MP2/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 |
Σg |
1305 |
1252 |
0.00 |
33.38 |
0.14 |
0.24 |
2 |
Σu |
2379 |
2282 |
567.59 |
0.00 |
0.00 |
0.00 |
3 |
Πu |
656 |
629 |
21.46 |
0.00 |
0.00 |
0.00 |
3 |
Πu |
656 |
629 |
21.46 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 2497.8 cm
-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 2395.4 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.