Vibrational Frequencies calculated at HF/STO-3G
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 |
1021 |
833 |
267.20 |
|
|
|
2 |
A1 |
735 |
600 |
0.01 |
|
|
|
3 |
A1 |
528 |
431 |
171.51 |
|
|
|
4 |
A1 |
394 |
322 |
2.62 |
|
|
|
5 |
B1 |
392 |
320 |
0.00 |
|
|
|
6 |
B2 |
748 |
611 |
0.00 |
|
|
|
7 |
B2 |
263 |
215 |
0.00 |
|
|
|
8 |
E |
1120 |
914 |
147.99 |
|
|
|
8 |
E |
1120 |
914 |
147.99 |
|
|
|
9 |
E |
452 |
369 |
49.32 |
|
|
|
9 |
E |
452 |
369 |
49.32 |
|
|
|
10 |
E |
350 |
286 |
3.93 |
|
|
|
10 |
E |
350 |
286 |
3.93 |
|
|
|
11 |
E |
218 |
178 |
1.42 |
|
|
|
11 |
E |
218 |
178 |
1.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4180.3 cm
-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 3413.2 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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.393 |
|
|
|
2 |
Cl |
-0.379 |
|
|
|
3 |
F |
-0.202 |
|
|
|
4 |
F |
-0.202 |
|
|
|
5 |
F |
-0.202 |
|
|
|
6 |
F |
-0.202 |
|
|
|
7 |
F |
-0.206 |
|
|
|
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 |
-2.803 |
2.803 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.969 |
0.000 |
0.000 |
y |
0.000 |
-45.969 |
0.000 |
z |
0.000 |
0.000 |
-50.961 |
|
Traceless |
| x | y | z |
x |
2.496 |
0.000 |
0.000 |
y |
0.000 |
2.496 |
0.000 |
z |
0.000 |
0.000 |
-4.992 |
|
Polar |
3z2-r2 | -9.984 |
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 |
2.712 |
0.000 |
0.000 |
y |
0.000 |
2.712 |
0.000 |
z |
0.000 |
0.000 |
5.741 |
<r2> (average value of r
2) Å
2
<r2> |
230.112 |
(<r2>)1/2 |
15.169 |