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

using model chemistry: B2PLYP=FULL/STO-3G

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/STO-3G
 hartrees
Energy at 0K-895.093245
Energy at 298.15K-895.094971
HF Energy-894.972750
Nuclear repulsion energy195.452726
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/STO-3G
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 865 865 0.00      
2 Ag 561 561 0.00      
3 B1u 795 795 6.23      
4 B2u 838 838 16.40      
5 B3g 927 927 0.00      
6 B3u 341 341 10.23      

Unscaled Zero Point Vibrational Energy (zpe) 2163.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2163.6 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 B2PLYP=FULL/STO-3G
ABC
0.38787 0.15932 0.11293

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/STO-3G

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.286
S2 0.000 0.000 -1.286
N3 0.000 1.246 0.000
N4 0.000 -1.246 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.57271.79071.7907
S22.57271.79071.7907
N31.79071.79072.4915
N41.79071.79072.4915

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 91.839 S1 N4 S2 91.839
N3 S1 N4 88.161 N3 S2 N4 88.161
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability