Vibrational Frequencies calculated at MP2/CEP-121G
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 |
411 |
401 |
0.00 |
19.99 |
0.00 |
0.00 |
2 |
E |
207 |
202 |
0.00 |
7.75 |
0.75 |
0.86 |
2 |
E |
207 |
202 |
0.00 |
7.75 |
0.75 |
0.86 |
3 |
T2 |
731 |
713 |
143.55 |
2.68 |
0.75 |
0.86 |
3 |
T2 |
731 |
713 |
143.55 |
2.68 |
0.75 |
0.86 |
3 |
T2 |
731 |
713 |
143.55 |
2.68 |
0.75 |
0.86 |
4 |
T2 |
296 |
289 |
0.26 |
9.87 |
0.75 |
0.86 |
4 |
T2 |
296 |
289 |
0.26 |
9.87 |
0.75 |
0.86 |
4 |
T2 |
296 |
289 |
0.26 |
9.87 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1952.4 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 1905.5 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.