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

using model chemistry: CCD/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at CCD/6-31+G**
 hartrees
Energy at 0K-904.393104
Energy at 298.15K-904.395186
HF Energy-903.771584
Nuclear repulsion energy211.690061
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 CCD/6-31+G**
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 972 916 0.00      
2 Ag 653 616 0.00      
3 B1u 712 671 5.25      
4 B2u 836 788 26.70      
5 B3g 968 912 0.00      
6 B3u 463 436 27.96      

Unscaled Zero Point Vibrational Energy (zpe) 2301.9 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 2169.1 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 CCD/6-31+G**
ABC
0.44294 0.19004 0.13298

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31+G**

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.178
S2 0.000 0.000 -1.178
N3 0.000 1.166 0.000
N4 0.000 -1.166 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.35561.65721.6572
S22.35561.65721.6572
N31.65721.65722.3315
N41.65721.65722.3315

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 90.590 S1 N4 S2 90.590
N3 S1 N4 89.410 N3 S2 N4 89.410
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability