Vibrational Frequencies calculated at MP2/6-31G
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' |
444 |
425 |
0.00 |
10.07 |
0.13 |
0.22 |
2 |
A2" |
458 |
438 |
13.84 |
0.00 |
0.75 |
0.86 |
3 |
E' |
913 |
874 |
358.61 |
0.39 |
0.75 |
0.86 |
3 |
E' |
913 |
874 |
358.61 |
0.39 |
0.75 |
0.86 |
4 |
E' |
264 |
252 |
1.48 |
7.80 |
0.75 |
0.86 |
4 |
E' |
264 |
252 |
1.48 |
7.80 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1628.0 cm
-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 1557.6 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.