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

using model chemistry: CISD/cc-pCVTZ

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/cc-pCVTZ
 hartrees
Energy at 0K-904.560570
Energy at 298.15K-904.562788
HF Energy-903.913994
Nuclear repulsion energy217.454023
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/cc-pCVTZ
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 1060 1060 0.00      
2 Ag 716 716 0.00      
3 B1u 694 694 8.39      
4 B2u 923 923 59.10      
5 B3g 1023 1023 0.00      
6 B3u 528 528 26.24      

Unscaled Zero Point Vibrational Energy (zpe) 2472.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2472.1 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 CISD/cc-pCVTZ
ABC
0.45652 0.20357 0.14079

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.138
S2 0.000 0.000 -1.138
N3 0.000 1.148 0.000
N4 0.000 -1.148 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.27601.61671.6167
S22.27601.61671.6167
N31.61671.61672.2965
N41.61671.61672.2965

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 89.486 S1 N4 S2 89.486
N3 S1 N4 90.514 N3 S2 N4 90.514
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability