All results from a given calculation for SO2 (Sulfur dioxide)
using model chemistry: CCSD(T)=FULL/cc-pV(D+d)Z
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
C2V |
1A1 |
Energy calculated at CCSD(T)=FULL/cc-pV(D+d)Z
| | hartrees |
| Energy at 0K | -547.806842 |
| Energy at 298.15K | |
| HF Energy | -547.204411 |
| Nuclear repulsion energy | 106.424927 |
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 CCSD(T)=FULL/cc-pV(D+d)Z
Geometric Data calculated at CCSD(T)=FULL/cc-pV(D+d)Z
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| S1 |
0.000 |
0.000 |
0.366 |
| O2 |
0.000 |
1.260 |
-0.366 |
| O3 |
0.000 |
-1.260 |
-0.366 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
| S1 | | 1.4569 | 1.4569 |
O2 | 1.4569 | | 2.5196 | O3 | 1.4569 | 2.5196 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| O2 |
S1 |
O3 |
119.696 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability