Vibrational Frequencies calculated at MP2=FULL/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' |
1796 |
1707 |
306.72 |
106.72 |
0.22 |
0.36 |
2 |
A' |
926 |
880 |
16.15 |
22.90 |
0.28 |
0.44 |
3 |
A' |
549 |
521 |
1.05 |
118.68 |
0.44 |
0.61 |
Unscaled Zero Point Vibrational Energy (zpe) 1635.2 cm
-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 1554.1 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.