Vibrational Frequencies calculated at BLYP/aug-cc-pVDZ
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 |
754 |
752 |
54.71 |
13.57 |
0.16 |
0.27 |
2 |
A1 |
292 |
292 |
2.94 |
1.99 |
0.64 |
0.78 |
3 |
B2 |
726 |
724 |
131.63 |
7.25 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 886.0 cm
-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 884.3 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/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.768 |
|
|
|
2 |
F |
-0.384 |
|
|
|
3 |
F |
-0.384 |
|
|
|
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 |
1.365 |
1.365 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.762 |
0.000 |
0.000 |
y |
0.000 |
-23.640 |
0.000 |
z |
0.000 |
0.000 |
-21.548 |
|
Traceless |
| x | y | z |
x |
-1.168 |
0.000 |
0.000 |
y |
0.000 |
-0.985 |
0.000 |
z |
0.000 |
0.000 |
2.153 |
|
Polar |
3z2-r2 | 4.306 |
x2-y2 | -0.122 |
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 |
3.139 |
0.000 |
0.000 |
y |
0.000 |
4.303 |
0.000 |
z |
0.000 |
0.000 |
3.669 |
<r2> (average value of r
2) Å
2
<r2> |
53.820 |
(<r2>)1/2 |
7.336 |