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

using model chemistry: QCISD(T)/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at QCISD(T)/TZVP
 hartrees
Energy at 0K-904.531788
Energy at 298.15K-904.533740
HF Energy-903.836037
Nuclear repulsion energy208.791680
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 QCISD(T)/TZVP
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 892 860        
2 Ag 622 599        
3 B1u 647 623        
4 B2u 746 718        
5 B3g 903 870        
6 B3u 432 416        

Unscaled Zero Point Vibrational Energy (zpe) 2121.0 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 2042.9 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 QCISD(T)/TZVP
ABC
0.42279 0.18715 0.12972

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/TZVP

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.187
S2 0.000 0.000 -1.187
N3 0.000 1.193 0.000
N4 0.000 -1.193 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.37381.68301.6830
S22.37381.68301.6830
N31.68301.68302.3864
N41.68301.68302.3864

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 89.696 S1 N4 S2 89.696
N3 S1 N4 90.304 N3 S2 N4 90.304
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability