Vibrational Frequencies calculated at B1B95/aug-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 |
1326 |
1270 |
214.93 |
|
|
|
2 |
A1 |
767 |
735 |
52.11 |
|
|
|
3 |
A1 |
602 |
577 |
1.76 |
|
|
|
4 |
A1 |
520 |
498 |
26.65 |
|
|
|
5 |
A1 |
174 |
167 |
0.03 |
|
|
|
6 |
A2 |
501 |
480 |
0.00 |
|
|
|
7 |
B1 |
900 |
862 |
234.84 |
|
|
|
8 |
B1 |
512 |
491 |
20.98 |
|
|
|
9 |
B1 |
236 |
226 |
0.23 |
|
|
|
10 |
B2 |
861 |
825 |
457.98 |
|
|
|
11 |
B2 |
583 |
559 |
35.80 |
|
|
|
12 |
B2 |
505 |
484 |
0.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3743.4 cm
-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 3585.8 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 B1B95/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
2.216 |
|
|
|
2 |
O |
-0.534 |
|
|
|
3 |
F |
-0.446 |
|
|
|
4 |
F |
-0.446 |
|
|
|
5 |
F |
-0.395 |
|
|
|
6 |
F |
-0.395 |
|
|
|
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 |
-0.920 |
0.920 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.366 |
0.000 |
0.000 |
y |
0.000 |
-40.254 |
0.000 |
z |
0.000 |
0.000 |
-39.286 |
|
Traceless |
| x | y | z |
x |
3.404 |
0.000 |
0.000 |
y |
0.000 |
-2.429 |
0.000 |
z |
0.000 |
0.000 |
-0.976 |
|
Polar |
3z2-r2 | -1.951 |
x2-y2 | 3.889 |
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 |
4.284 |
0.000 |
0.000 |
y |
0.000 |
4.751 |
0.000 |
z |
0.000 |
0.000 |
4.782 |
<r2> (average value of r
2) Å
2
<r2> |
133.089 |
(<r2>)1/2 |
11.536 |