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

using model chemistry: MP4=FULL/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=FULL/6-31G*
 hartrees
Energy at 0K-904.461387
Energy at 298.15K-904.463258
HF Energy-903.755824
Nuclear repulsion energy208.002201
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=FULL/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 809 778        
2 Ag 597 574        
3 B1u 643 618        
4 B2u 709 682        
5 B3g 865 832        
6 B3u 438 421        

Unscaled Zero Point Vibrational Energy (zpe) 2030.3 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 1952.4 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=FULL/6-31G*
ABC
0.41601 0.18676 0.12890

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.188
S2 0.000 0.000 -1.188
N3 0.000 1.203 0.000
N4 0.000 -1.203 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.37621.69071.6907
S22.37621.69071.6907
N31.69071.69072.4058
N41.69071.69072.4058

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 89.292 S1 N4 S2 89.292
N3 S1 N4 90.708 N3 S2 N4 90.708
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability