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S1C2
Vibrational Frequencies calculated at CCD/3-21G*
Geometric Data calculated at CCD/3-21G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at CCD/3-21G*
| hartrees |
Energy at 0K | -569.795106 |
Energy at 298.15K | -569.793318 |
HF Energy | -569.464503 |
Nuclear repulsion energy | 59.365458 |
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 CCD/3-21G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Cl1 |
0.000 |
0.000 |
1.569 |
C2 |
0.000 |
0.000 |
-1.248 |
O3 |
0.000 |
0.000 |
-2.399 |
Atom - Atom Distances (Å)
|
Cl1 |
C2 |
O3 |
Cl1 | | 2.8169 | 3.9680 |
C2 | 2.8169 | | 1.1511 | O3 | 3.9680 | 1.1511 | |
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