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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 energy214.997616
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
Rotational Constants (cm-1) from geometry optimized at CCSD/cc-pVQZ
ABC
0.44471 0.19944 0.13769

See section I.F.4 to change rotational constant units
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
S12.29941.63571.6357
S22.29941.63571.6357
N31.63571.63572.3268
N41.63571.63572.3268

picture of Disulfur dinitride state 1 conformation 1
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