Vibrational Frequencies calculated at MP2/Def2TZVPP
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' |
1064 |
1013 |
0.00 |
43.42 |
0.08 |
0.15 |
2 |
A2" |
499 |
475 |
29.49 |
0.00 |
0.00 |
0.00 |
3 |
E' |
1422 |
1353 |
167.04 |
9.38 |
0.75 |
0.86 |
3 |
E' |
1422 |
1353 |
167.04 |
9.38 |
0.75 |
0.86 |
4 |
E' |
523 |
497 |
27.94 |
4.65 |
0.75 |
0.86 |
4 |
E' |
523 |
497 |
27.94 |
4.65 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2726.5 cm
-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 2594.3 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.