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

using model chemistry: MP4/TZVP

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/TZVP
 hartrees
Energy at 0K-904.547515
Energy at 298.15K-904.549347
HF Energy-903.827243
Nuclear repulsion energy206.424422
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/TZVP
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 761 733        
2 Ag 594 572        
3 B1u 628 605        
4 B2u 694 668        
5 B3g 830 799        
6 B3u 419 403        

Unscaled Zero Point Vibrational Energy (zpe) 1963.1 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 1890.3 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/TZVP
ABC
0.40320 0.18583 0.12720

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/TZVP

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.191
S2 0.000 0.000 -1.191
N3 0.000 1.222 0.000
N4 0.000 -1.222 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.38221.70631.7063
S22.38221.70631.7063
N31.70631.70632.4437
N41.70631.70632.4437

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 88.539 S1 N4 S2 88.539
N3 S1 N4 91.461 N3 S2 N4 91.461
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability