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

using model chemistry: CCSD/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/cc-pCVTZ
 hartrees
Energy at 0K-904.686969
Energy at 298.15K-904.689091
HF Energy-903.910828
Nuclear repulsion energy214.757724
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/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 984 984 0.00      
2 Ag 676 676 0.00      
3 B1u 664 664 4.48      
4 B2u 852 852 43.51      
5 B3g 965 965 0.00      
6 B3u 498 498 22.18      

Unscaled Zero Point Vibrational Energy (zpe) 2319.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2319.3 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/cc-pCVTZ
ABC
0.44249 0.19935 0.13744

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.150
S2 0.000 0.000 -1.150
N3 0.000 1.166 0.000
N4 0.000 -1.166 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.29991.63791.6379
S22.29991.63791.6379
N31.63791.63792.3326
N41.63791.63792.3326

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 89.191 S1 N4 S2 89.191
N3 S1 N4 90.809 N3 S2 N4 90.809
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability