Vibrational Frequencies calculated at SVWN/6-311G*
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 |
1892 |
1874 |
350.70 |
|
|
|
2 |
A1 |
573 |
568 |
18.53 |
|
|
|
3 |
A1 |
307 |
304 |
0.17 |
|
|
|
4 |
B1 |
581 |
576 |
3.86 |
|
|
|
5 |
B2 |
817 |
809 |
548.86 |
|
|
|
6 |
B2 |
436 |
432 |
3.80 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2303.3 cm
-1
Scaled (by 0.9904) Zero Point Vibrational Energy (zpe) 2281.1 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 SVWN/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.155 |
|
|
|
2 |
C |
0.036 |
|
|
|
3 |
Cl |
0.059 |
|
|
|
4 |
Cl |
0.059 |
|
|
|
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 |
-1.132 |
1.132 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.405 |
0.000 |
0.000 |
y |
0.000 |
-35.124 |
0.000 |
z |
0.000 |
0.000 |
-38.370 |
|
Traceless |
| x | y | z |
x |
1.342 |
0.000 |
0.000 |
y |
0.000 |
1.763 |
0.000 |
z |
0.000 |
0.000 |
-3.105 |
|
Polar |
3z2-r2 | -6.210 |
x2-y2 | -0.281 |
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 |
2.365 |
0.000 |
0.000 |
y |
0.000 |
7.318 |
0.000 |
z |
0.000 |
0.000 |
5.354 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |