Vibrational Frequencies calculated at B3LYP/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 |
A |
864 |
771 |
5.39 |
|
|
|
2 |
A |
557 |
497 |
0.17 |
|
|
|
3 |
A |
241 |
215 |
0.56 |
|
|
|
4 |
A |
127 |
113 |
0.62 |
|
|
|
5 |
B |
860 |
767 |
29.24 |
|
|
|
6 |
B |
285 |
255 |
4.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1466.4 cm
-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 1308.6 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/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.142 |
|
|
|
2 |
S |
0.142 |
|
|
|
3 |
F |
-0.142 |
|
|
|
4 |
F |
-0.142 |
|
|
|
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 |
-0.541 |
0.541 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.067 |
-0.641 |
0.000 |
y |
-0.641 |
-30.939 |
0.000 |
z |
0.000 |
0.000 |
-30.283 |
|
Traceless |
| x | y | z |
x |
0.543 |
-0.641 |
0.000 |
y |
-0.641 |
-0.764 |
0.000 |
z |
0.000 |
0.000 |
0.220 |
|
Polar |
3z2-r2 | 0.440 |
x2-y2 | 0.871 |
xy | -0.641 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.453 |
-0.309 |
0.000 |
y |
-0.309 |
4.633 |
0.000 |
z |
0.000 |
0.000 |
1.649 |
<r2> (average value of r
2) Å
2
<r2> |
128.674 |
(<r2>)1/2 |
11.343 |