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

using model chemistry: B2PLYP=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 B2PLYP=FULL/cc-pCVTZ
 hartrees
Energy at 0K-905.779716
Energy at 298.15K-905.781752
HF Energy-905.295277
Nuclear repulsion energy212.860683
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 B2PLYP=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 900 900 0.00      
2 Ag 641 641 0.00      
3 B1u 667 667 0.02      
4 B2u 779 779 27.67      
5 B3g 906 906 0.00      
6 B3u 479 479 20.12      

Unscaled Zero Point Vibrational Energy (zpe) 2185.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2185.4 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 B2PLYP=FULL/cc-pCVTZ
ABC
0.43111 0.19691 0.13517

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/cc-pCVTZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.157
S2 0.000 0.000 -1.157
N3 0.000 1.182 0.000
N4 0.000 -1.182 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.31421.65381.6538
S22.31421.65381.6538
N31.65381.65382.3632
N41.65381.65382.3632

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 88.797 S1 N4 S2 88.797
N3 S1 N4 91.203 N3 S2 N4 91.203
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability