All results from a given calculation for S2N2 (Disulfur dinitride)
using model chemistry: CCSD/cc-pVQZ
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
D2H |
1AG |
Energy calculated at CCSD/cc-pVQZ
| | hartrees |
| Energy at 0K | -904.739872 |
| Energy at 298.15K | |
| HF Energy | -903.921562 |
| Nuclear repulsion energy | 214.997616 |
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/cc-pVQZ
Geometric Data calculated at CCSD/cc-pVQZ
Point Group is D2h
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| S1 |
0.000 |
0.000 |
1.150 |
| S2 |
0.000 |
0.000 |
-1.150 |
| N3 |
0.000 |
1.163 |
0.000 |
| N4 |
0.000 |
-1.163 |
0.000 |
Atom - Atom Distances (Å)
| |
S1 |
S2 |
N3 |
N4 |
| S1 | | 2.2994 | 1.6357 | 1.6357 |
S2 | 2.2994 | | 1.6357 | 1.6357 | N3 | 1.6357 | 1.6357 | | 2.3268 | N4 | 1.6357 | 1.6357 | 2.3268 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| S1 |
N3 |
S2 |
89.321 |
|
S1 |
N4 |
S2 |
89.321 |
| N3 |
S1 |
N4 |
90.679 |
|
N3 |
S2 |
N4 |
90.679 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability