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

using model chemistry: MP2/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 MP2/cc-pCVTZ
 hartrees
Energy at 0K-904.697491
Energy at 298.15K-904.699545
HF Energy-903.902554
Nuclear repulsion energy211.552669
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 MP2/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 843 804 0.00      
2 Ag 624 595 0.00      
3 B1u 776 740 14.97      
4 B2u 793 756 3.55      
5 B3g 881 840 0.00      
6 B3u 475 453 18.28      

Unscaled Zero Point Vibrational Energy (zpe) 2196.7 cm-1
Scaled (by 0.9532) Zero Point Vibrational Energy (zpe) 2093.9 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 MP2/cc-pCVTZ
ABC
0.41941 0.19645 0.13379

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pCVTZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.158
S2 0.000 0.000 -1.158
N3 0.000 1.198 0.000
N4 0.000 -1.198 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.31691.66651.6665
S22.31691.66651.6665
N31.66651.66652.3960
N41.66651.66652.3960

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 88.077 S1 N4 S2 88.077
N3 S1 N4 91.923 N3 S2 N4 91.923
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability