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

using model chemistry: QCISD(T)=FULL/cc-pVDZ

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)=FULL/cc-pVDZ
 hartrees
Energy at 0K-904.486045
Energy at 298.15K-904.487965
HF Energy-903.799361
Nuclear repulsion energy207.440414
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)=FULL/cc-pVDZ
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 872 836        
2 Ag 605 580        
3 B1u 624 599        
4 B2u 723 694        
5 B3g 893 856        
6 B3u 440 422        

Unscaled Zero Point Vibrational Energy (zpe) 2078.4 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 1993.2 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)=FULL/cc-pVDZ
ABC
0.41757 0.18466 0.12804

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/cc-pVDZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.195
S2 0.000 0.000 -1.195
N3 0.000 1.201 0.000
N4 0.000 -1.201 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.38971.69381.6938
S22.38971.69381.6938
N31.69381.69382.4012
N41.69381.69382.4012

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 89.723 S1 N4 S2 89.723
N3 S1 N4 90.277 N3 S2 N4 90.277
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability