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

using model chemistry: CISD/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 CISD/6-311G*
 hartrees
Energy at 0K-904.377681
Energy at 298.15K-904.379853
HF Energy-903.835483
Nuclear repulsion energy215.076259
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 CISD/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 1044 966 0.00      
2 Ag 705 653 0.00      
3 B1u 706 653 14.32      
4 B2u 879 813 53.75      
5 B3g 1022 946 0.00      
6 B3u 502 465 35.72      

Unscaled Zero Point Vibrational Energy (zpe) 2429.1 cm-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 2247.6 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 CISD/6-311G*
ABC
0.45712 0.19620 0.13728

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.159
S2 0.000 0.000 -1.159
N3 0.000 1.148 0.000
N4 0.000 -1.148 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.31841.63111.6311
S22.31841.63111.6311
N31.63111.63112.2950
N41.63111.63112.2950

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 90.579 S1 N4 S2 90.579
N3 S1 N4 89.421 N3 S2 N4 89.421
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability