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S1C2
Vibrational Frequencies calculated at HF/3-21G*
Geometric Data calculated at HF/3-21G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at HF/3-21G*
| hartrees |
Energy at 0K | -569.466663 |
Energy at 298.15K | -569.464797 |
HF Energy | -569.466663 |
Nuclear repulsion energy | 57.235810 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at HF/3-21G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Cl1 |
0.000 |
0.000 |
1.679 |
C2 |
0.000 |
0.000 |
-1.394 |
O3 |
0.000 |
0.000 |
-2.521 |
Atom - Atom Distances (Å)
|
Cl1 |
C2 |
O3 |
Cl1 | | 3.0728 | 4.2000 |
C2 | 3.0728 | | 1.1272 | O3 | 4.2000 | 1.1272 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl1 |
C2 |
O3 |
180.000 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.016 |
|
|
|
2 |
C |
0.452 |
|
|
|
3 |
O |
-0.436 |
|
|
|
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 |
0.084 |
0.084 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.004 |
0.000 |
0.000 |
y |
0.000 |
-23.004 |
0.000 |
z |
0.000 |
0.000 |
-25.226 |
|
Traceless |
| x | y | z |
x |
1.111 |
0.000 |
0.000 |
y |
0.000 |
1.111 |
0.000 |
z |
0.000 |
0.000 |
-2.222 |
|
Polar |
3z2-r2 | -4.445 |
x2-y2 | 0.000 |
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 |
1.655 |
0.000 |
0.000 |
y |
0.000 |
1.655 |
0.000 |
z |
0.000 |
0.000 |
3.072 |
<r2> (average value of r
2) Å
2
<r2> |
125.253 |
(<r2>)1/2 |
11.192 |