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' |
391 |
370 |
0.00 |
16.99 |
0.09 |
0.16 |
2 |
A2" |
148 |
140 |
15.25 |
0.00 |
0.75 |
0.86 |
3 |
E' |
483 |
458 |
104.05 |
3.55 |
0.75 |
0.86 |
3 |
E' |
483 |
458 |
104.05 |
3.55 |
0.75 |
0.86 |
4 |
E' |
121 |
115 |
10.29 |
3.23 |
0.75 |
0.86 |
4 |
E' |
121 |
115 |
10.29 |
3.23 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 873.5 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 827.3 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.