Vibrational Frequencies calculated at MP2=FULL/aug-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 |
1264 |
1209 |
114.01 |
4.47 |
0.37 |
0.54 |
2 |
A1 |
684 |
654 |
3.31 |
1.97 |
0.15 |
0.27 |
3 |
B2 |
1150 |
1099 |
403.31 |
4.84 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1548.7 cm
-1
Scaled (by 0.9564) Zero Point Vibrational Energy (zpe) 1481.1 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.