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 |
672 |
668 |
57.42 |
|
|
|
2 |
A |
603 |
600 |
0.05 |
|
|
|
3 |
A |
263 |
261 |
1.29 |
|
|
|
4 |
A |
166 |
165 |
2.32 |
|
|
|
5 |
B |
645 |
641 |
187.36 |
|
|
|
6 |
B |
278 |
276 |
10.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1313.0 cm
-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 1305.4 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 PBEPBE/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.287 |
|
|
|
2 |
S |
0.287 |
|
|
|
3 |
F |
-0.287 |
|
|
|
4 |
F |
-0.287 |
|
|
|
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 |
-1.727 |
1.727 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.107 |
-2.184 |
0.000 |
y |
-2.184 |
-37.187 |
0.000 |
z |
0.000 |
0.000 |
-34.707 |
|
Traceless |
| x | y | z |
x |
1.840 |
-2.184 |
0.000 |
y |
-2.184 |
-2.780 |
0.000 |
z |
0.000 |
0.000 |
0.939 |
|
Polar |
3z2-r2 | 1.879 |
x2-y2 | 3.080 |
xy | -2.184 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.502 |
-0.744 |
0.000 |
y |
-0.744 |
8.223 |
0.000 |
z |
0.000 |
0.000 |
3.639 |
<r2> (average value of r
2) Å
2
<r2> |
133.086 |
(<r2>)1/2 |
11.536 |