Vibrational Frequencies calculated at SVWN/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 |
1325 |
1314 |
201.90 |
|
|
|
2 |
A1 |
746 |
741 |
48.50 |
|
|
|
3 |
A1 |
609 |
604 |
2.16 |
|
|
|
4 |
A1 |
502 |
498 |
26.13 |
|
|
|
5 |
A1 |
152 |
150 |
0.04 |
|
|
|
6 |
A2 |
486 |
482 |
0.00 |
|
|
|
7 |
B1 |
888 |
881 |
233.95 |
|
|
|
8 |
B1 |
494 |
490 |
19.74 |
|
|
|
9 |
B1 |
222 |
221 |
0.31 |
|
|
|
10 |
B2 |
887 |
880 |
411.17 |
|
|
|
11 |
B2 |
564 |
559 |
32.26 |
|
|
|
12 |
B2 |
489 |
485 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3681.4 cm
-1
Scaled (by 0.9921) Zero Point Vibrational Energy (zpe) 3652.3 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 SVWN/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.054 |
|
|
|
2 |
O |
-0.268 |
|
|
|
3 |
F |
-0.228 |
|
|
|
4 |
F |
-0.228 |
|
|
|
5 |
F |
-0.166 |
|
|
|
6 |
F |
-0.166 |
|
|
|
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 |
-0.782 |
0.782 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.918 |
0.000 |
0.000 |
y |
0.000 |
-39.354 |
0.000 |
z |
0.000 |
0.000 |
-38.480 |
|
Traceless |
| x | y | z |
x |
2.998 |
0.000 |
0.000 |
y |
0.000 |
-2.155 |
0.000 |
z |
0.000 |
0.000 |
-0.844 |
|
Polar |
3z2-r2 | -1.687 |
x2-y2 | 3.435 |
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 |
3.167 |
0.000 |
0.000 |
y |
0.000 |
3.548 |
0.000 |
z |
0.000 |
0.000 |
3.692 |
<r2> (average value of r
2) Å
2
<r2> |
133.910 |
(<r2>)1/2 |
11.572 |