Vibrational Frequencies calculated at MP2=FULL/3-21G*
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' |
1069 |
1014 |
4.44 |
39.33 |
0.72 |
0.84 |
2 |
A' |
690 |
654 |
12.80 |
10.46 |
0.42 |
0.59 |
3 |
A' |
370 |
351 |
10.69 |
9.13 |
0.66 |
0.79 |
Unscaled Zero Point Vibrational Energy (zpe) 1064.6 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 1009.2 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.