Vibrational Frequencies calculated at BLYP/6-31G(2df,p)
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' |
704 |
700 |
226.33 |
|
|
|
2 |
A' |
662 |
658 |
45.73 |
|
|
|
3 |
A' |
358 |
356 |
5.23 |
|
|
|
4 |
A' |
287 |
286 |
3.93 |
|
|
|
5 |
A" |
644 |
641 |
107.63 |
|
|
|
6 |
A" |
241 |
240 |
0.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1448.5 cm
-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 1440.5 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 BLYP/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.399 |
|
|
|
2 |
S |
-0.179 |
|
|
|
3 |
F |
-0.110 |
|
|
|
4 |
F |
-0.110 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.746 |
0.574 |
0.000 |
0.942 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.729 |
0.244 |
0.000 |
y |
0.244 |
-35.526 |
0.000 |
z |
0.000 |
0.000 |
-35.557 |
|
Traceless |
| x | y | z |
x |
1.812 |
0.244 |
0.000 |
y |
0.244 |
-0.882 |
0.000 |
z |
0.000 |
0.000 |
-0.930 |
|
Polar |
3z2-r2 | -1.859 |
x2-y2 | 1.796 |
xy | 0.244 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.828 |
-2.107 |
0.000 |
y |
-2.107 |
5.755 |
0.000 |
z |
0.000 |
0.000 |
4.717 |
<r2> (average value of r
2) Å
2
<r2> |
113.622 |
(<r2>)1/2 |
10.659 |