Vibrational Frequencies calculated at MP2=FULL/aug-cc-pVDZ
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' |
765 |
741 |
0.00 |
15.47 |
0.00 |
0.00 |
2 |
A1' |
652 |
632 |
0.00 |
2.27 |
0.72 |
0.84 |
3 |
A2" |
962 |
933 |
399.18 |
0.00 |
0.00 |
0.00 |
4 |
A2" |
524 |
507 |
50.04 |
0.00 |
0.00 |
0.00 |
5 |
E' |
1002 |
971 |
264.97 |
1.01 |
0.75 |
0.86 |
5 |
E' |
1002 |
971 |
264.97 |
1.01 |
0.75 |
0.86 |
6 |
E' |
485 |
470 |
41.04 |
0.53 |
0.75 |
0.86 |
6 |
E' |
485 |
470 |
41.04 |
0.53 |
0.75 |
0.86 |
7 |
E' |
162 |
157 |
0.15 |
0.30 |
0.75 |
0.86 |
7 |
E' |
162 |
157 |
0.15 |
0.30 |
0.75 |
0.86 |
8 |
E" |
459 |
445 |
0.00 |
0.89 |
0.75 |
0.86 |
8 |
E" |
459 |
445 |
0.00 |
0.89 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3559.0 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 3449.4 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.