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

using model chemistry: CCSD/aug-cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at CCSD/aug-cc-pCVTZ
 hartrees
Energy at 0K-904.703992
Energy at 298.15K 
HF Energy-903.914236
Nuclear repulsion energy214.566641
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 CCSD/aug-cc-pCVTZ
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 979 979 0.00      
2 Ag 669 669 0.00      
3 B1u 665 665 3.39      
4 B2u 845 845 47.32      
5 B3g 960 960 0.00      
6 B3u 492 492 19.62      

Unscaled Zero Point Vibrational Energy (zpe) 2305.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2305.1 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 CCSD/aug-cc-pCVTZ
ABC
0.44315 0.19858 0.13713

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/aug-cc-pCVTZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.152
S2 0.000 0.000 -1.152
N3 0.000 1.165 0.000
N4 0.000 -1.165 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.30441.63891.6389
S22.30441.63891.6389
N31.63891.63892.3309
N41.63891.63892.3309

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 89.345 S1 N4 S2 89.345
N3 S1 N4 90.655 N3 S2 N4 90.655
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability