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

using model chemistry: MP2=FULL/cc-pCVTZ

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=FULL/cc-pCVTZ
 hartrees
Energy at 0K-905.457856
Energy at 298.15K-905.459918
HF Energy-903.903864
Nuclear repulsion energy212.047296
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=FULL/cc-pCVTZ
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 849 807 0.00      
2 Ag 627 596 0.00      
3 B1u 781 743 15.46      
4 B2u 795 756 4.61      
5 B3g 887 843 0.00      
6 B3u 477 454 18.59      

Unscaled Zero Point Vibrational Energy (zpe) 2207.5 cm-1
Scaled (by 0.9511) Zero Point Vibrational Energy (zpe) 2099.6 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 MP2=FULL/cc-pCVTZ
ABC
0.42178 0.19725 0.13440

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pCVTZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.156
S2 0.000 0.000 -1.156
N3 0.000 1.195 0.000
N4 0.000 -1.195 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.31221.66241.6624
S22.31221.66241.6624
N31.66241.66242.3892
N41.66241.66242.3892

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 88.122 S1 N4 S2 88.122
N3 S1 N4 91.878 N3 S2 N4 91.878
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability