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

using model chemistry: CCD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at CCD/6-311G*
 hartrees
Energy at 0K-904.466883
Energy at 298.15K-904.468992
HF Energy-903.833102
Nuclear repulsion energy212.971409
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 CCD/6-311G*
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 985 941 0.00      
2 Ag 672 642 0.00      
3 B1u 709 677 5.73      
4 B2u 844 806 26.70      
5 B3g 977 934 0.00      
6 B3u 477 455 32.49      

Unscaled Zero Point Vibrational Energy (zpe) 2331.6 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 2226.9 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 CCD/6-311G*
ABC
0.44748 0.19257 0.13463

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.170
S2 0.000 0.000 -1.170
N3 0.000 1.160 0.000
N4 0.000 -1.160 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.34011.64751.6475
S22.34011.64751.6475
N31.64751.64752.3196
N41.64751.64752.3196

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 90.503 S1 N4 S2 90.503
N3 S1 N4 89.497 N3 S2 N4 89.497
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability