Vibrational Frequencies calculated at ROHF/3-21G
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 |
1027 |
931 |
115.13 |
|
|
|
2 |
A1 |
654 |
593 |
1.99 |
|
|
|
3 |
A1 |
480 |
435 |
85.47 |
|
|
|
4 |
B1 |
382 |
347 |
0.00 |
|
|
|
5 |
B2 |
667 |
605 |
0.00 |
|
|
|
6 |
B2 |
172 |
156 |
0.00 |
|
|
|
7 |
E |
869 |
788 |
314.16 |
|
|
|
7 |
E |
869 |
788 |
314.16 |
|
|
|
8 |
E |
450 |
408 |
13.81 |
|
|
|
8 |
E |
450 |
408 |
13.81 |
|
|
|
9 |
E |
267 |
243 |
2.13 |
|
|
|
9 |
E |
267 |
243 |
2.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3277.2 cm
-1
Scaled (by 0.907) Zero Point Vibrational Energy (zpe) 2972.4 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 ROHF/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
2.170 |
|
|
|
2 |
F |
-0.415 |
|
|
|
3 |
F |
-0.439 |
|
|
|
4 |
F |
-0.439 |
|
|
|
5 |
F |
-0.439 |
|
|
|
6 |
F |
-0.439 |
|
|
|
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 |
1.350 |
1.350 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.775 |
0.000 |
0.000 |
y |
0.000 |
-41.775 |
0.000 |
z |
0.000 |
0.000 |
-35.283 |
|
Traceless |
| x | y | z |
x |
-3.246 |
0.000 |
0.000 |
y |
0.000 |
-3.246 |
0.000 |
z |
0.000 |
0.000 |
6.492 |
|
Polar |
3z2-r2 | 12.985 |
x2-y2 | 0.000 |
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 |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
144.212 |
(<r2>)1/2 |
12.009 |