Vibrational Frequencies calculated at B3LYP/CEP-121G
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 |
919 |
896 |
104.36 |
|
|
|
2 |
A1 |
577 |
562 |
29.20 |
|
|
|
3 |
A1 |
496 |
483 |
0.22 |
|
|
|
4 |
A1 |
350 |
341 |
26.03 |
|
|
|
5 |
A1 |
83 |
81 |
0.09 |
|
|
|
6 |
A2 |
350 |
341 |
0.00 |
|
|
|
7 |
B1 |
698 |
680 |
144.63 |
|
|
|
8 |
B1 |
346 |
338 |
17.47 |
|
|
|
9 |
B1 |
189 |
184 |
0.34 |
|
|
|
10 |
B2 |
732 |
714 |
249.72 |
|
|
|
11 |
B2 |
390 |
380 |
19.40 |
|
|
|
12 |
B2 |
328 |
320 |
0.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2728.8 cm
-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 2659.3 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 B3LYP/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.284 |
|
|
|
2 |
O |
-0.265 |
|
|
|
3 |
F |
-0.280 |
|
|
|
4 |
F |
-0.280 |
|
|
|
5 |
F |
-0.229 |
|
|
|
6 |
F |
-0.229 |
|
|
|
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 |
0.152 |
0.152 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.440 |
0.000 |
0.000 |
y |
0.000 |
-43.190 |
0.000 |
z |
0.000 |
0.000 |
-40.568 |
|
Traceless |
| x | y | z |
x |
2.439 |
0.000 |
0.000 |
y |
0.000 |
-3.186 |
0.000 |
z |
0.000 |
0.000 |
0.747 |
|
Polar |
3z2-r2 | 1.494 |
x2-y2 | 3.750 |
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 |
5.094 |
0.000 |
0.000 |
y |
0.000 |
5.772 |
0.000 |
z |
0.000 |
0.000 |
5.380 |
<r2> (average value of r
2) Å
2
<r2> |
129.494 |
(<r2>)1/2 |
11.380 |