Vibrational Frequencies calculated at MP2=FULL/cc-pVQZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
1101 |
1054 |
7.28 |
748793.30 |
0.33 |
0.50 |
2 |
A1 |
757 |
724 |
120.66 |
1870.75 |
0.30 |
0.46 |
3 |
B2 |
883 |
845 |
2352.36 |
2.26 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1370.3 cm
-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 1311.5 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.