Vibrational Frequencies calculated at M06-2X/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 |
985 |
985 |
56.62 |
|
|
|
2 |
A1 |
693 |
693 |
5.62 |
|
|
|
3 |
A1 |
643 |
643 |
0.00 |
|
|
|
4 |
A1 |
359 |
359 |
23.40 |
|
|
|
5 |
A1 |
70 |
70 |
0.00 |
|
|
|
6 |
A2 |
397 |
397 |
0.00 |
|
|
|
7 |
B1 |
925 |
925 |
104.32 |
|
|
|
8 |
B1 |
403 |
403 |
24.50 |
|
|
|
9 |
B1 |
263 |
263 |
4.00 |
|
|
|
10 |
B2 |
925 |
925 |
104.05 |
|
|
|
11 |
B2 |
403 |
403 |
24.49 |
|
|
|
12 |
B2 |
262 |
262 |
3.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3164.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3164.1 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 M06-2X/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.050 |
|
|
|
2 |
O |
-0.363 |
|
|
|
3 |
F |
-0.172 |
|
|
|
4 |
F |
-0.172 |
|
|
|
5 |
F |
-0.172 |
|
|
|
6 |
F |
-0.172 |
|
|
|
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 |
-1.312 |
1.312 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.876 |
0.000 |
0.000 |
y |
0.000 |
-33.867 |
0.000 |
z |
0.000 |
0.000 |
-35.469 |
|
Traceless |
| x | y | z |
x |
0.792 |
0.000 |
0.000 |
y |
0.000 |
0.805 |
0.000 |
z |
0.000 |
0.000 |
-1.597 |
|
Polar |
3z2-r2 | -3.194 |
x2-y2 | -0.009 |
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 |
2.832 |
0.000 |
0.000 |
y |
0.000 |
2.830 |
0.000 |
z |
0.000 |
0.000 |
2.421 |
<r2> (average value of r
2) Å
2
<r2> |
147.032 |
(<r2>)1/2 |
12.126 |