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

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-904.036560
Energy at 298.15K-904.038187
HF Energy-903.491379
Nuclear repulsion energy180.347267
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/SDD
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 501 483 0.00      
2 Ag 390 377 0.00      
3 B1u 642 619 57.72      
4 B2u 15634 15092 0.00      
5 B3g 639 617 0.00      
6 B3u 468 451 16.32      

Unscaled Zero Point Vibrational Energy (zpe) 9136.5 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 8819.5 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/SDD
ABC
0.31991 0.13836 0.09659

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

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 1.372 0.000
N4 0.000 -1.372 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.76071.94601.9460
S22.76071.94601.9460
N31.94601.94602.7434
N41.94601.94602.7434

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 90.361 S1 N4 S2 90.361
N3 S1 N4 89.639 N3 S2 N4 89.639
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability