Vibrational Frequencies calculated at B3LYP/LANL2DZ
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 |
1090 |
1047 |
306.43 |
|
|
|
2 |
A1 |
448 |
431 |
20.26 |
|
|
|
3 |
A1 |
283 |
272 |
0.40 |
|
|
|
4 |
B1 |
450 |
433 |
2.06 |
|
|
|
5 |
B2 |
702 |
675 |
276.77 |
|
|
|
6 |
B2 |
298 |
286 |
0.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1635.0 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 1571.6 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 B3LYP/LANL2DZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.370 |
|
|
|
2 |
S |
0.224 |
|
|
|
3 |
Cl |
0.073 |
|
|
|
4 |
Cl |
0.073 |
|
|
|
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 |
-0.052 |
0.052 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-40.940 |
0.000 |
0.000 |
y |
0.000 |
-42.300 |
0.000 |
z |
0.000 |
0.000 |
-41.556 |
|
Traceless |
| x | y | z |
x |
0.989 |
0.000 |
0.000 |
y |
0.000 |
-1.052 |
0.000 |
z |
0.000 |
0.000 |
0.063 |
|
Polar |
3z2-r2 | 0.127 |
x2-y2 | 1.361 |
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 |
1.781 |
0.000 |
0.000 |
y |
0.000 |
6.721 |
0.000 |
z |
0.000 |
0.000 |
9.522 |
<r2> (average value of r
2) Å
2
<r2> |
87.358 |
(<r2>)1/2 |
9.347 |