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

using model chemistry: CCD/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-904.662147
Energy at 298.15K-904.664286
HF Energy-903.898988
Nuclear repulsion energy213.900245
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/cc-pVTZ
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 986 921 0.00      
2 Ag 678 633 0.00      
3 B1u 706 660 2.41      
4 B2u 863 806 33.23      
5 B3g 972 908 0.00      
6 B3u 493 460 23.00      

Unscaled Zero Point Vibrational Energy (zpe) 2349.2 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 2193.4 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/cc-pVTZ
ABC
0.44136 0.19707 0.13624

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pVTZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.157
S2 0.000 0.000 -1.157
N3 0.000 1.168 0.000
N4 0.000 -1.168 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.31321.64361.6436
S22.31321.64361.6436
N31.64361.64362.3356
N41.64361.64362.3356

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 89.448 S1 N4 S2 89.448
N3 S1 N4 90.552 N3 S2 N4 90.552
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability