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

using model chemistry: CISD/cc-pV(D+d)Z

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-pV(D+d)Z
 hartrees
Energy at 0K-904.359007
Energy at 298.15K 
HF Energy-903.831893
Nuclear repulsion energy214.803805
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-pV(D+d)Z
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 1030 1030 0.00      
2 Ag 699 699 0.00      
3 B1u 673 673 12.99      
4 B2u 880 880 46.43      
5 B3g 1007 1007 0.00      
6 B3u 510 510 30.14      

Unscaled Zero Point Vibrational Energy (zpe) 2398.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2398.8 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-pV(D+d)Z
ABC
0.44960 0.19746 0.13720

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/cc-pV(D+d)Z

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.155
S2 0.000 0.000 -1.155
N3 0.000 1.157 0.000
N4 0.000 -1.157 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.31101.63521.6352
S22.31101.63521.6352
N31.63521.63522.3141
N41.63521.63522.3141

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 89.921 S1 N4 S2 89.921
N3 S1 N4 90.079 N3 S2 N4 90.079
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability