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' |
3742 |
3742 |
110.54 |
91.96 |
0.15 |
0.26 |
2 |
A' |
1177 |
1177 |
44.08 |
5.41 |
0.34 |
0.50 |
3 |
A' |
829 |
829 |
80.26 |
9.03 |
0.28 |
0.44 |
Unscaled Zero Point Vibrational Energy (zpe) 2874.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2874.1 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.