Vibrational Frequencies calculated at M06-2X/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 |
1335 |
1335 |
227.00 |
|
|
|
2 |
A1 |
801 |
801 |
49.65 |
|
|
|
3 |
A1 |
623 |
623 |
1.57 |
|
|
|
4 |
A1 |
537 |
537 |
29.93 |
|
|
|
5 |
A1 |
185 |
185 |
0.05 |
|
|
|
6 |
A2 |
517 |
517 |
0.00 |
|
|
|
7 |
B1 |
933 |
933 |
236.69 |
|
|
|
8 |
B1 |
530 |
530 |
25.65 |
|
|
|
9 |
B1 |
245 |
245 |
0.46 |
|
|
|
10 |
B2 |
888 |
888 |
468.11 |
|
|
|
11 |
B2 |
602 |
602 |
42.40 |
|
|
|
12 |
B2 |
521 |
521 |
0.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3858.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3858.0 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/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
2.271 |
|
|
|
2 |
O |
-0.538 |
|
|
|
3 |
F |
-0.459 |
|
|
|
4 |
F |
-0.459 |
|
|
|
5 |
F |
-0.408 |
|
|
|
6 |
F |
-0.408 |
|
|
|
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 |
-1.038 |
1.038 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.485 |
0.000 |
0.000 |
y |
0.000 |
-40.469 |
0.000 |
z |
0.000 |
0.000 |
-39.645 |
|
Traceless |
| x | y | z |
x |
3.571 |
0.000 |
0.000 |
y |
0.000 |
-2.404 |
0.000 |
z |
0.000 |
0.000 |
-1.167 |
|
Polar |
3z2-r2 | -2.334 |
x2-y2 | 3.984 |
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 |
4.149 |
0.000 |
0.000 |
y |
0.000 |
4.570 |
0.000 |
z |
0.000 |
0.000 |
4.639 |
<r2> (average value of r
2) Å
2
<r2> |
132.534 |
(<r2>)1/2 |
11.512 |