Vibrational Frequencies calculated at MP2=FULL/6-311+G(3df,2p)
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' |
813 |
767 |
0.00 |
12.07 |
0.00 |
0.00 |
2 |
A1' |
650 |
613 |
0.00 |
1.57 |
0.73 |
0.85 |
3 |
A2" |
959 |
904 |
413.89 |
0.00 |
0.00 |
0.00 |
4 |
A2" |
570 |
537 |
58.04 |
0.00 |
0.00 |
0.00 |
5 |
E' |
1030 |
971 |
273.10 |
0.68 |
0.75 |
0.86 |
5 |
E' |
1030 |
971 |
273.10 |
0.68 |
0.75 |
0.86 |
6 |
E' |
531 |
501 |
39.73 |
0.41 |
0.75 |
0.86 |
6 |
E' |
531 |
501 |
39.73 |
0.41 |
0.75 |
0.86 |
7 |
E' |
169 |
160 |
0.09 |
0.22 |
0.75 |
0.86 |
7 |
E' |
169 |
160 |
0.09 |
0.22 |
0.75 |
0.86 |
8 |
E" |
507 |
478 |
0.00 |
0.69 |
0.75 |
0.86 |
8 |
E" |
507 |
478 |
0.00 |
0.69 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3732.4 cm
-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 3518.6 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.