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

using model chemistry: MP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at MP2/6-31G
 hartrees
Energy at 0K-904.010274
Energy at 298.15K-904.011922
HF Energy-903.484963
Nuclear repulsion energy180.876831
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 MP2/6-31G
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 525 502 0.00      
2 Ag 398 381 0.00      
3 B1u 654 626 58.91      
4 B2u 64990 62182 0.00      
5 B3g 648 620 0.00      
6 B3u 444 425 13.08      

Unscaled Zero Point Vibrational Energy (zpe) 33829.1 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 32367.7 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 MP2/6-31G
ABC
0.32181 0.13917 0.09715

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.376
S2 0.000 0.000 -1.376
N3 0.000 1.368 0.000
N4 0.000 -1.368 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.75271.94031.9403
S22.75271.94031.9403
N31.94031.94032.7353
N41.94031.94032.7353

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 90.364 S1 N4 S2 90.364
N3 S1 N4 89.636 N3 S2 N4 89.636
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability