Vibrational Frequencies calculated at MP2/6-31G(2df,p)
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' |
484 |
457 |
0.00 |
8.19 |
0.06 |
0.12 |
2 |
A2" |
464 |
439 |
8.15 |
0.00 |
0.75 |
0.86 |
3 |
E' |
986 |
932 |
377.41 |
0.01 |
0.75 |
0.86 |
3 |
E' |
986 |
932 |
377.41 |
0.01 |
0.75 |
0.86 |
4 |
E' |
257 |
243 |
1.09 |
2.63 |
0.75 |
0.86 |
4 |
E' |
257 |
243 |
1.09 |
2.63 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1717.8 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 1622.4 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.