Vibrational Frequencies calculated at MP2/daug-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' |
1913 |
1913 |
270.28 |
1.45 |
0.41 |
0.59 |
2 |
A' |
709 |
709 |
164.33 |
8.82 |
0.21 |
0.34 |
3 |
A' |
465 |
465 |
123.54 |
17.66 |
0.25 |
0.40 |
Unscaled Zero Point Vibrational Energy (zpe) 1543.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1543.4 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.