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

using model chemistry: QCISD/3-21G

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/3-21G
 hartrees
Energy at 0K-899.585620
Energy at 298.15K 
HF Energy-899.153548
Nuclear repulsion energy190.532765
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/3-21G
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 703 681 0.00      
2 Ag 513 497 0.00      
3 B1u 533 517 30.44      
4 B2u 734i 711i 193.52      
5 B3g 765 742 0.00      
6 B3u 283 274 12.45      

Unscaled Zero Point Vibrational Energy (zpe) 1031.3 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 999.6 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/3-21G
ABC
0.37423 0.15000 0.10708

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.326
S2 0.000 0.000 -1.326
N3 0.000 1.268 0.000
N4 0.000 -1.268 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.65151.83471.8347
S22.65151.83471.8347
N31.83471.83472.5365
N41.83471.83472.5365

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 92.539 S1 N4 S2 92.539
N3 S1 N4 87.461 N3 S2 N4 87.461
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability