Vibrational Frequencies calculated at B97D3/cc-pV(T+d)Z
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 |
825 |
825 |
108.64 |
|
|
|
2 |
A1 |
521 |
521 |
4.74 |
|
|
|
3 |
A1 |
481 |
481 |
13.65 |
|
|
|
4 |
A1 |
210 |
210 |
0.78 |
|
|
|
5 |
A2 |
425 |
425 |
0.00 |
|
|
|
6 |
B1 |
788 |
788 |
171.24 |
|
|
|
7 |
B1 |
317 |
317 |
7.54 |
|
|
|
8 |
B2 |
713 |
713 |
564.47 |
|
|
|
9 |
B2 |
488 |
488 |
0.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2383.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2383.7 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-pV(T+d)Z
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.876 |
|
|
|
2 |
F |
-0.284 |
|
|
|
3 |
F |
-0.284 |
|
|
|
4 |
F |
-0.154 |
|
|
|
5 |
F |
-0.154 |
|
|
|
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 |
0.599 |
0.599 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.914 |
0.000 |
0.000 |
y |
0.000 |
-36.624 |
0.000 |
z |
0.000 |
0.000 |
-30.520 |
|
Traceless |
| x | y | z |
x |
2.658 |
0.000 |
0.000 |
y |
0.000 |
-5.907 |
0.000 |
z |
0.000 |
0.000 |
3.250 |
|
Polar |
3z2-r2 | 6.500 |
x2-y2 | 5.710 |
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 |
3.523 |
0.000 |
0.000 |
y |
0.000 |
4.633 |
0.000 |
z |
0.000 |
0.000 |
2.911 |
<r2> (average value of r
2) Å
2
<r2> |
108.873 |
(<r2>)1/2 |
10.434 |