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' |
2082 |
1997 |
260.91 |
215.30 |
0.34 |
0.51 |
2 |
A' |
784 |
752 |
43.71 |
5.01 |
0.19 |
0.32 |
3 |
A' |
403 |
387 |
75.36 |
20.46 |
0.24 |
0.39 |
Unscaled Zero Point Vibrational Energy (zpe) 1634.6 cm
-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 1567.5 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.