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 |
A |
641 |
624 |
37.39 |
|
|
|
2 |
A |
467 |
455 |
1.37 |
|
|
|
3 |
A |
202 |
197 |
0.91 |
|
|
|
4 |
A |
139 |
135 |
5.02 |
|
|
|
5 |
B |
630 |
614 |
105.09 |
|
|
|
6 |
B |
232 |
226 |
11.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1155.0 cm
-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 1125.5 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 |
0.378 |
|
|
|
2 |
S |
0.378 |
|
|
|
3 |
F |
-0.378 |
|
|
|
4 |
F |
-0.378 |
|
|
|
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 |
-2.821 |
2.821 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.869 |
-3.589 |
0.000 |
y |
-3.589 |
-39.165 |
0.000 |
z |
0.000 |
0.000 |
-35.023 |
|
Traceless |
| x | y | z |
x |
3.224 |
-3.589 |
0.000 |
y |
-3.589 |
-4.719 |
0.000 |
z |
0.000 |
0.000 |
1.494 |
|
Polar |
3z2-r2 | 2.988 |
x2-y2 | 5.295 |
xy | -3.589 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.029 |
-0.793 |
0.000 |
y |
-0.793 |
9.282 |
0.000 |
z |
0.000 |
0.000 |
4.204 |
<r2> (average value of r
2) Å
2
<r2> |
99.883 |
(<r2>)1/2 |
9.994 |