Vibrational Frequencies calculated at B2PLYP/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 |
1045 |
1045 |
63.37 |
|
|
|
2 |
A1 |
630 |
630 |
15.37 |
|
|
|
3 |
A1 |
588 |
588 |
0.46 |
|
|
|
4 |
A1 |
351 |
351 |
14.61 |
|
|
|
5 |
A1 |
88 |
88 |
1.06 |
|
|
|
6 |
A2 |
325 |
325 |
0.00 |
|
|
|
7 |
B1 |
745 |
745 |
72.55 |
|
|
|
8 |
B1 |
316 |
316 |
12.48 |
|
|
|
9 |
B1 |
97 |
97 |
2.07 |
|
|
|
10 |
B2 |
894 |
894 |
144.60 |
|
|
|
11 |
B2 |
384 |
384 |
22.13 |
|
|
|
12 |
B2 |
346 |
346 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2903.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2903.1 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 B2PLYP/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.974 |
|
|
|
2 |
O |
-0.310 |
|
|
|
3 |
F |
-0.182 |
|
|
|
4 |
F |
-0.182 |
|
|
|
5 |
F |
-0.150 |
|
|
|
6 |
F |
-0.150 |
|
|
|
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 |
-0.620 |
0.620 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.208 |
0.000 |
0.000 |
y |
0.000 |
-34.861 |
0.000 |
z |
0.000 |
0.000 |
-35.340 |
|
Traceless |
| x | y | z |
x |
2.893 |
0.000 |
0.000 |
y |
0.000 |
-1.087 |
0.000 |
z |
0.000 |
0.000 |
-1.806 |
|
Polar |
3z2-r2 | -3.612 |
x2-y2 | 2.653 |
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 |
2.477 |
0.000 |
0.000 |
y |
0.000 |
3.195 |
0.000 |
z |
0.000 |
0.000 |
3.396 |
<r2> (average value of r
2) Å
2
<r2> |
150.427 |
(<r2>)1/2 |
12.265 |