Vibrational Frequencies calculated at MP2/cc-pVDZ
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 |
365 |
348 |
1.01 |
9.35 |
0.01 |
0.01 |
2 |
A1 |
256 |
244 |
0.57 |
3.01 |
0.30 |
0.47 |
3 |
E |
796 |
758 |
148.11 |
0.06 |
0.75 |
0.86 |
3 |
E |
796 |
758 |
148.11 |
0.06 |
0.75 |
0.86 |
4 |
E |
165 |
157 |
0.00 |
3.28 |
0.75 |
0.86 |
4 |
E |
165 |
157 |
0.00 |
3.28 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1271.0 cm
-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 1210.7 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.