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 |
A1' |
775 |
740 |
0.00 |
9.92 |
0.05 |
0.09 |
2 |
A2" |
200 |
191 |
78.17 |
0.00 |
0.00 |
0.00 |
3 |
E' |
880 |
840 |
52.55 |
1.44 |
0.75 |
0.86 |
3 |
E' |
880 |
840 |
52.55 |
1.44 |
0.75 |
0.86 |
4 |
E' |
245 |
234 |
36.78 |
1.33 |
0.75 |
0.86 |
4 |
E' |
245 |
234 |
36.78 |
1.33 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1611.4 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 1538.5 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.