Vibrational Frequencies calculated at B97D3/cc-pVTZ
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 |
793 |
782 |
61.06 |
8.90 |
0.15 |
0.26 |
2 |
A1 |
325 |
320 |
3.14 |
1.89 |
0.64 |
0.78 |
3 |
B2 |
767 |
757 |
131.67 |
5.65 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 942.6 cm
-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 929.4 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 B97D3/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.447 |
|
|
|
2 |
F |
-0.224 |
|
|
|
3 |
F |
-0.224 |
|
|
|
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 |
1.099 |
1.099 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.003 |
0.000 |
0.000 |
y |
0.000 |
-22.504 |
0.000 |
z |
0.000 |
0.000 |
-20.847 |
|
Traceless |
| x | y | z |
x |
-1.327 |
0.000 |
0.000 |
y |
0.000 |
-0.579 |
0.000 |
z |
0.000 |
0.000 |
1.906 |
|
Polar |
3z2-r2 | 3.812 |
x2-y2 | -0.498 |
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 |
2.131 |
0.000 |
0.000 |
y |
0.000 |
3.434 |
0.000 |
z |
0.000 |
0.000 |
2.873 |
<r2> (average value of r
2) Å
2
<r2> |
50.856 |
(<r2>)1/2 |
7.131 |