All results from a given calculation for DOCl (Hypochlorous acid-d)
using model chemistry: MP3=FULL/6-31+G**
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
CS |
1A' |
Energy calculated at MP3=FULL/6-31+G**
| hartrees |
Energy at 0K | -535.203522 |
Energy at 298.15K | |
HF Energy | -534.851311 |
Nuclear repulsion energy | 50.580774 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP3=FULL/6-31+G**
Geometric Data calculated at MP3=FULL/6-31+G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.036 |
1.101 |
0.000 |
H2 |
-0.895 |
1.351 |
0.000 |
Cl3 |
0.036 |
-0.597 |
0.000 |
Atom - Atom Distances (Å)
|
O1 |
H2 |
Cl3 |
O1 | | 0.9639 | 1.6980 |
H2 | 0.9639 | | 2.1595 | Cl3 | 1.6980 | 2.1595 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
O1 |
Cl3 |
105.076 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability