Vibrational Frequencies calculated at HF/6-31G*
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 |
1064 |
956 |
0.00 |
2.24 |
0.09 |
0.16 |
2 |
A1 |
786 |
706 |
0.00 |
21.11 |
0.00 |
0.01 |
3 |
A1 |
697 |
626 |
0.00 |
4.04 |
0.45 |
0.62 |
4 |
A1 |
305 |
274 |
0.00 |
5.98 |
0.23 |
0.38 |
5 |
B1 |
135 |
121 |
0.00 |
0.00 |
0.00 |
0.00 |
6 |
B2 |
940 |
845 |
695.98 |
0.00 |
0.00 |
0.00 |
7 |
B2 |
760 |
683 |
11.18 |
0.00 |
0.00 |
0.00 |
8 |
B2 |
600 |
539 |
281.76 |
0.00 |
0.00 |
0.00 |
9 |
E1 |
1096 |
985 |
746.06 |
0.00 |
0.00 |
0.00 |
9 |
E1 |
1096 |
985 |
746.06 |
0.00 |
0.00 |
0.00 |
10 |
E1 |
605 |
544 |
31.30 |
0.00 |
0.00 |
0.00 |
10 |
E1 |
605 |
544 |
31.30 |
0.00 |
0.00 |
0.00 |
11 |
E1 |
452 |
406 |
4.29 |
0.00 |
0.00 |
0.00 |
11 |
E1 |
452 |
406 |
4.29 |
0.00 |
0.00 |
0.00 |
12 |
E1 |
211 |
190 |
0.56 |
0.00 |
0.00 |
0.00 |
12 |
E1 |
211 |
190 |
0.56 |
0.00 |
0.00 |
0.00 |
13 |
E2 |
723 |
650 |
0.00 |
3.19 |
0.75 |
0.86 |
13 |
E2 |
723 |
650 |
0.00 |
3.19 |
0.75 |
0.86 |
14 |
E2 |
537 |
483 |
0.00 |
0.80 |
0.75 |
0.86 |
14 |
E2 |
537 |
483 |
0.00 |
0.80 |
0.75 |
0.86 |
15 |
E2 |
380 |
342 |
0.00 |
0.02 |
0.75 |
0.86 |
15 |
E2 |
380 |
342 |
0.00 |
0.02 |
0.75 |
0.86 |
16 |
E3 |
1018 |
914 |
0.00 |
1.37 |
0.75 |
0.86 |
16 |
E3 |
1018 |
914 |
0.00 |
1.37 |
0.75 |
0.86 |
17 |
E3 |
617 |
555 |
0.00 |
0.07 |
0.75 |
0.86 |
17 |
E3 |
617 |
555 |
0.00 |
0.07 |
0.75 |
0.86 |
18 |
E3 |
458 |
411 |
0.00 |
1.90 |
0.75 |
0.86 |
18 |
E3 |
458 |
411 |
0.00 |
1.90 |
0.75 |
0.86 |
19 |
E3 |
293 |
263 |
0.00 |
0.45 |
0.75 |
0.86 |
19 |
E3 |
293 |
263 |
0.00 |
0.45 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9033.1 cm
-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 8116.3 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 HF/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.884 |
|
|
|
2 |
S |
1.884 |
|
|
|
3 |
F |
-0.385 |
|
|
|
4 |
F |
-0.385 |
|
|
|
5 |
F |
-0.385 |
|
|
|
6 |
F |
-0.385 |
|
|
|
7 |
F |
-0.345 |
|
|
|
8 |
F |
-0.385 |
|
|
|
9 |
F |
-0.385 |
|
|
|
10 |
F |
-0.385 |
|
|
|
11 |
F |
-0.385 |
|
|
|
12 |
F |
-0.345 |
|
|
|
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 |
-76.469 |
0.000 |
0.000 |
y |
0.000 |
-76.469 |
0.000 |
z |
0.000 |
0.000 |
-76.148 |
|
Traceless |
| x | y | z |
x |
-0.160 |
0.000 |
0.000 |
y |
0.000 |
-0.160 |
0.000 |
z |
0.000 |
0.000 |
0.321 |
|
Polar |
3z2-r2 | 0.641 |
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 |
5.710 |
0.000 |
0.000 |
y |
0.000 |
5.710 |
0.000 |
z |
0.000 |
0.000 |
6.955 |
<r2> (average value of r
2) Å
2
<r2> |
479.480 |
(<r2>)1/2 |
21.897 |