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All results from a given calculation for S2N2 (Disulfur dinitride)

using model chemistry: QCISD(T)=FULL/aug-cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at QCISD(T)=FULL/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-904.989665
Energy at 298.15K 
HF Energy-903.911556
Nuclear repulsion energy213.199154
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 QCISD(T)=FULL/aug-cc-pV(T+d)Z
Rotational Constants (cm-1) from geometry optimized at QCISD(T)=FULL/aug-cc-pV(T+d)Z
ABC
0.43478 0.19688 0.13552

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/aug-cc-pV(T+d)Z

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.157
S2 0.000 0.000 -1.157
N3 0.000 1.177 0.000
N4 0.000 -1.177 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.31431.65031.6503
S22.31431.65031.6503
N31.65031.65032.3532
N41.65031.65032.3532

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 89.045 S1 N4 S2 89.045
N3 S1 N4 90.955 N3 S2 N4 90.955
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability