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' |
1099 |
1099 |
35.68 |
48.57 |
0.50 |
0.67 |
2 |
A' |
647 |
647 |
16.41 |
11.68 |
0.06 |
0.12 |
3 |
A' |
354 |
354 |
7.46 |
7.10 |
0.47 |
0.64 |
Unscaled Zero Point Vibrational Energy (zpe) 1049.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1049.8 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.