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 |
A' |
1179 |
1131 |
692.10 |
2503.88 |
0.31 |
0.47 |
2 |
A' |
921 |
884 |
106.53 |
58.25 |
0.61 |
0.75 |
3 |
A' |
289 |
277 |
48.51 |
11.95 |
0.54 |
0.70 |
Unscaled Zero Point Vibrational Energy (zpe) 1194.8 cm
-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 1145.8 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.