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 |
1093 |
1046 |
0.42 |
2979830.00 |
0.33 |
0.50 |
2 |
A1 |
379 |
363 |
52.37 |
28.54 |
0.23 |
0.37 |
3 |
B2 |
579 |
555 |
1576.11 |
317.27 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1025.9 cm
-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 981.8 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.