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 |
A' |
2040 |
1932 |
418.18 |
253.07 |
0.46 |
0.63 |
| 2 |
A' |
918 |
869 |
126.03 |
44.91 |
0.75 |
0.86 |
| 3 |
A' |
859 |
814 |
96.39 |
8.73 |
0.69 |
0.82 |
Unscaled Zero Point Vibrational Energy (zpe) 1908.4 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 1807.4 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.