Vibrational Frequencies calculated at MP2/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 |
1094 |
1039 |
6.47 |
1170517.00 |
0.33 |
0.50 |
2 |
A1 |
741 |
704 |
127.75 |
2587.83 |
0.30 |
0.46 |
3 |
B2 |
901 |
855 |
2989.96 |
0.16 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1368.0 cm
-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 1299.2 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.