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

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-904.433166
Energy at 298.15K-904.435023
HF Energy-903.754644
Nuclear repulsion energy207.625751
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 MP4/6-31G*
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 802 765        
2 Ag 592 565        
3 B1u 638 610        
4 B2u 705 673        
5 B3g 860 821        
6 B3u 434 415        

Unscaled Zero Point Vibrational Energy (zpe) 2015.7 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 1924.6 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 MP4/6-31G*
ABC
0.41417 0.18619 0.12844

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.190
S2 0.000 0.000 -1.190
N3 0.000 1.206 0.000
N4 0.000 -1.206 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.37991.69391.6939
S22.37991.69391.6939
N31.69391.69392.4111
N41.69391.69392.4111

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 89.254 S1 N4 S2 89.254
N3 S1 N4 90.746 N3 S2 N4 90.746
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability