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

using model chemistry: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-904.390133
Energy at 298.15K-904.392107
HF Energy-903.757163
Nuclear repulsion energy208.476425
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 MP2/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 830 782 0.00      
2 Ag 598 564 0.00      
3 B1u 751 708 5.04      
4 B2u 793 748 1.80      
5 B3g 880 830 0.00      
6 B3u 449 424 21.94      

Unscaled Zero Point Vibrational Energy (zpe) 2150.3 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 2027.7 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2/6-31G*
ABC
0.41785 0.18761 0.12948

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.185
S2 0.000 0.000 -1.185
N3 0.000 1.200 0.000
N4 0.000 -1.200 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.37081.68691.6869
S22.37081.68691.6869
N31.68691.68692.4004
N41.68691.68692.4004

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 89.289 S1 N4 S2 89.289
N3 S1 N4 90.711 N3 S2 N4 90.711
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability