Vibrational Frequencies calculated at MP2=FULL/6-311G**
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 |
1737 |
1648 |
9.33 |
21.29 |
0.11 |
0.19 |
2 |
A1 |
836 |
793 |
152.01 |
36.65 |
0.34 |
0.51 |
3 |
B2 |
168 |
159 |
129.85 |
9.26 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1370.3 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 1299.9 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.