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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-128.816740
Energy at 298.15K-128.818390
HF Energy-128.304418
Nuclear repulsion energy62.229971
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/LANL2DZ
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 522 503 0.00      
2 Ag 411 395 0.00      
3 B1u 612 589 38.19      
4 B2u 90502 87162 0.00      
5 B3g 657 632 0.00      
6 B3u 462 445 17.96      

Unscaled Zero Point Vibrational Energy (zpe) 46582.1 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 44863.2 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 MP2/LANL2DZ
ABC
0.32344 0.13852 0.09698

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.380
S2 0.000 0.000 -1.380
N3 0.000 1.364 0.000
N4 0.000 -1.364 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.75911.94021.9402
S22.75911.94021.9402
N31.94021.94022.7284
N41.94021.94022.7284

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 90.641 S1 N4 S2 90.641
N3 S1 N4 89.359 N3 S2 N4 89.359
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability