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

using model chemistry: CCSD(T)/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at CCSD(T)/cc-pVQZ
 hartrees
Energy at 0K-904.795179
Energy at 298.15K-904.797223
HF Energy-903.917746
Nuclear repulsion energy212.946614
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 CCSD(T)/cc-pVQZ
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 927 899        
2 Ag 645 625        
3 B1u 663 643        
4 B2u 800 776        
5 B3g 925 897        
6 B3u 476 462        

Unscaled Zero Point Vibrational Energy (zpe) 2218.3 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 2151.1 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 CCSD(T)/cc-pVQZ
ABC
0.43355 0.19647 0.13520

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVQZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.158
S2 0.000 0.000 -1.158
N3 0.000 1.178 0.000
N4 0.000 -1.178 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.31671.65231.6523
S22.31671.65231.6523
N31.65231.65232.3566
N41.65231.65232.3566

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 89.023 S1 N4 S2 89.023
N3 S1 N4 90.977 N3 S2 N4 90.977
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability