Vibrational Frequencies calculated at MP2/aug-cc-pV(T+d)Z
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 |
845 |
845 |
134.07 |
4.28 |
0.57 |
0.73 |
2 |
A1 |
337 |
337 |
18.64 |
0.86 |
0.11 |
0.21 |
3 |
B2 |
858 |
858 |
179.81 |
5.85 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1019.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1019.9 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.