Vibrational Frequencies calculated at HF/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 |
846 |
764 |
113.50 |
|
|
|
2 |
A |
594 |
537 |
0.05 |
|
|
|
3 |
A |
292 |
264 |
0.11 |
|
|
|
4 |
A |
183 |
165 |
3.96 |
|
|
|
5 |
B |
819 |
740 |
200.79 |
|
|
|
6 |
B |
347 |
313 |
18.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1539.7 cm
-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 1391.0 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 HF/CEP-121G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.365 |
|
|
|
2 |
S |
0.365 |
|
|
|
3 |
F |
-0.365 |
|
|
|
4 |
F |
-0.365 |
|
|
|
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 |
-1.838 |
1.838 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.542 |
-2.447 |
0.000 |
y |
-2.447 |
-35.863 |
0.000 |
z |
0.000 |
0.000 |
-34.265 |
|
Traceless |
| x | y | z |
x |
1.522 |
-2.447 |
0.000 |
y |
-2.447 |
-1.960 |
0.000 |
z |
0.000 |
0.000 |
0.438 |
|
Polar |
3z2-r2 | 0.876 |
x2-y2 | 2.321 |
xy | -2.447 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.989 |
-0.621 |
0.000 |
y |
-0.621 |
7.066 |
0.000 |
z |
0.000 |
0.000 |
4.024 |
<r2> (average value of r
2) Å
2
<r2> |
86.010 |
(<r2>)1/2 |
9.274 |