Vibrational Frequencies calculated at B97D3/6-31+G**
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 |
812 |
798 |
0.00 |
|
|
|
2 |
A1 |
598 |
587 |
0.00 |
|
|
|
3 |
A1 |
536 |
526 |
0.00 |
|
|
|
4 |
A1 |
174 |
171 |
0.00 |
|
|
|
5 |
B1 |
67 |
66 |
0.00 |
|
|
|
6 |
B2 |
746 |
733 |
643.95 |
|
|
|
7 |
B2 |
586 |
576 |
0.92 |
|
|
|
8 |
B2 |
461 |
453 |
272.86 |
|
|
|
9 |
E1 |
845 |
831 |
636.79 |
|
|
|
9 |
E1 |
845 |
831 |
636.79 |
|
|
|
10 |
E1 |
487 |
479 |
9.00 |
|
|
|
10 |
E1 |
487 |
479 |
9.00 |
|
|
|
11 |
E1 |
349 |
343 |
0.67 |
|
|
|
11 |
E1 |
349 |
343 |
0.67 |
|
|
|
12 |
E1 |
145 |
142 |
0.14 |
|
|
|
12 |
E1 |
145 |
142 |
0.14 |
|
|
|
13 |
E2 |
556 |
546 |
0.00 |
|
|
|
13 |
E2 |
556 |
546 |
0.00 |
|
|
|
14 |
E2 |
430 |
422 |
0.00 |
|
|
|
14 |
E2 |
430 |
422 |
0.00 |
|
|
|
15 |
E2 |
279 |
275 |
0.00 |
|
|
|
15 |
E2 |
279 |
275 |
0.00 |
|
|
|
16 |
E3 |
781 |
767 |
0.00 |
|
|
|
16 |
E3 |
781 |
767 |
0.00 |
|
|
|
17 |
E3 |
492 |
484 |
0.00 |
|
|
|
17 |
E3 |
492 |
484 |
0.00 |
|
|
|
18 |
E3 |
357 |
350 |
0.00 |
|
|
|
18 |
E3 |
357 |
350 |
0.00 |
|
|
|
19 |
E3 |
195 |
191 |
0.00 |
|
|
|
19 |
E3 |
195 |
191 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6903.7 cm
-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 6784.9 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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
2.115 |
|
|
|
2 |
S |
2.115 |
|
|
|
3 |
F |
-0.405 |
|
|
|
4 |
F |
-0.405 |
|
|
|
5 |
F |
-0.405 |
|
|
|
6 |
F |
-0.405 |
|
|
|
7 |
F |
-0.496 |
|
|
|
8 |
F |
-0.405 |
|
|
|
9 |
F |
-0.405 |
|
|
|
10 |
F |
-0.405 |
|
|
|
11 |
F |
-0.405 |
|
|
|
12 |
F |
-0.496 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-78.041 |
0.000 |
0.000 |
y |
0.000 |
-78.041 |
0.000 |
z |
0.000 |
0.000 |
-76.560 |
|
Traceless |
| x | y | z |
x |
-0.740 |
0.000 |
0.000 |
y |
0.000 |
-0.740 |
0.000 |
z |
0.000 |
0.000 |
1.481 |
|
Polar |
3z2-r2 | 2.962 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.952 |
0.000 |
0.000 |
y |
0.000 |
8.952 |
0.000 |
z |
0.000 |
0.000 |
12.696 |
<r2> (average value of r
2) Å
2
<r2> |
544.982 |
(<r2>)1/2 |
23.345 |