Vibrational Frequencies calculated at PBEPBE/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 |
A' |
728 |
724 |
193.23 |
|
|
|
2 |
A' |
664 |
660 |
83.92 |
|
|
|
3 |
A' |
337 |
335 |
8.58 |
|
|
|
4 |
A' |
268 |
266 |
4.26 |
|
|
|
5 |
A" |
646 |
642 |
119.98 |
|
|
|
6 |
A" |
233 |
232 |
0.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1438.0 cm
-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 1429.6 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 PBEPBE/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.666 |
|
|
|
2 |
S |
-0.137 |
|
|
|
3 |
F |
-0.265 |
|
|
|
4 |
F |
-0.265 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.576 |
1.237 |
0.000 |
1.365 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.565 |
0.456 |
0.000 |
y |
0.456 |
-35.905 |
0.000 |
z |
0.000 |
0.000 |
-36.276 |
|
Traceless |
| x | y | z |
x |
2.525 |
0.456 |
0.000 |
y |
0.456 |
-0.984 |
0.000 |
z |
0.000 |
0.000 |
-1.541 |
|
Polar |
3z2-r2 | -3.082 |
x2-y2 | 2.340 |
xy | 0.456 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.086 |
-2.378 |
0.000 |
y |
-2.378 |
5.058 |
0.000 |
z |
0.000 |
0.000 |
3.968 |
<r2> (average value of r
2) Å
2
<r2> |
116.070 |
(<r2>)1/2 |
10.774 |