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

using model chemistry: QCISD(T)/6-31G*

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)/6-31G*
 hartrees
Energy at 0K-904.421634
Energy at 298.15K-904.423590
HF Energy-903.761071
Nuclear repulsion energy209.501783
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)/6-31G*
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 907 870        
2 Ag 616 591        
3 B1u 655 628        
4 B2u 752 721        
5 B3g 920 882        
6 B3u 447 429        

Unscaled Zero Point Vibrational Energy (zpe) 2148.1 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 2060.7 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)/6-31G*
ABC
0.42908 0.18746 0.13046

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-31G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.186
S2 0.000 0.000 -1.186
N3 0.000 1.184 0.000
N4 0.000 -1.184 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.37181.67611.6761
S22.37181.67611.6761
N31.67611.67612.3688
N41.67611.67612.3688

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 90.071 S1 N4 S2 90.071
N3 S1 N4 89.929 N3 S2 N4 89.929
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability