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

using model chemistry: MP2=FULL/aug-cc-pVQZ

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=FULL/aug-cc-pVQZ
 hartrees
Energy at 0K-904.947480
Energy at 298.15K-904.949531
HF Energy-903.915814
Nuclear repulsion energy211.997276
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=FULL/aug-cc-pVQZ
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 850 813 0.00      
2 Ag 621 594 0.00      
3 B1u 789 755 17.56      
4 B2u 793 758 6.54      
5 B3g 887 849 0.00      
6 B3u 474 454 16.84      

Unscaled Zero Point Vibrational Energy (zpe) 2207.2 cm-1
Scaled (by 0.9564) Zero Point Vibrational Energy (zpe) 2111.0 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=FULL/aug-cc-pVQZ
ABC
0.42376 0.19648 0.13424

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVQZ

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 1.192 0.000
N4 0.000 -1.192 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.31671.66201.6620
S22.31671.66201.6620
N31.66201.66202.3836
N41.66201.66202.3836

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 88.368 S1 N4 S2 88.368
N3 S1 N4 91.632 N3 S2 N4 91.632
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability