Vibrational Frequencies calculated at MP2=FULL/aug-cc-pVTZ
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 |
866 |
824 |
129.24 |
7.65 |
0.47 |
0.64 |
2 |
A1 |
366 |
348 |
8.11 |
0.66 |
0.53 |
0.70 |
3 |
B2 |
844 |
803 |
184.77 |
6.18 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1037.8 cm
-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 987.4 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.