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

using model chemistry: MP4/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-899.810310
Energy at 298.15K 
HF Energy-898.734965
Nuclear repulsion energy150.870665
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 MP4/3-21G
Rotational Constants (cm-1) from geometry optimized at MP4/3-21G
ABC
0.14405 0.13607 0.06997

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.392
S2 0.000 0.000 -1.392
N3 0.000 2.044 0.000
N4 0.000 -2.044 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.78392.47312.4731
S22.78392.47312.4731
N32.47312.47314.0884
N42.47312.47314.0884

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 68.505 S1 N4 S2 68.505
N3 S1 N4 111.495 N3 S2 N4 111.495
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability