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

using model chemistry: CID/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 CID/3-21G*
 hartrees
Energy at 0K-899.892362
Energy at 298.15K-899.894381
HF Energy-899.461088
Nuclear repulsion energy211.351940
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 CID/3-21G*
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 964 897 0.00      
2 Ag 665 618 0.00      
3 B1u 622 579 17.34      
4 B2u 783 729 17.02      
5 B3g 959 892 0.00      
6 B3u 462 430 31.49      

Unscaled Zero Point Vibrational Energy (zpe) 2227.2 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 2072.5 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 CID/3-21G*
ABC
0.44399 0.18877 0.13246

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.182
S2 0.000 0.000 -1.182
N3 0.000 1.164 0.000
N4 0.000 -1.164 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.36351.65901.6590
S22.36351.65901.6590
N31.65901.65902.3287
N41.65901.65902.3287

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 90.851 S1 N4 S2 90.851
N3 S1 N4 89.149 N3 S2 N4 89.149
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability