Vibrational Frequencies calculated at MP2=FULL/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' |
822 |
773 |
0.00 |
9.48 |
0.00 |
0.00 |
2 |
A1' |
676 |
635 |
0.00 |
1.23 |
0.75 |
0.85 |
3 |
A2" |
1022 |
960 |
347.30 |
0.00 |
0.00 |
0.00 |
4 |
A2" |
574 |
540 |
48.88 |
0.00 |
0.00 |
0.00 |
5 |
E' |
1045 |
982 |
238.54 |
0.47 |
0.75 |
0.86 |
5 |
E' |
1045 |
982 |
238.54 |
0.47 |
0.75 |
0.86 |
6 |
E' |
539 |
507 |
35.94 |
0.45 |
0.75 |
0.86 |
6 |
E' |
539 |
507 |
35.94 |
0.45 |
0.75 |
0.86 |
7 |
E' |
171 |
161 |
0.25 |
0.21 |
0.75 |
0.86 |
7 |
E' |
171 |
161 |
0.25 |
0.21 |
0.75 |
0.86 |
8 |
E" |
510 |
479 |
0.00 |
0.77 |
0.75 |
0.86 |
8 |
E" |
510 |
479 |
0.00 |
0.77 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3811.3 cm
-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 3582.2 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.