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

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at CBS-Q
 hartrees
Energy at 0K-904.779887
Energy at 298.15K-904.775487
HF Energy-903.766606
Nuclear repulsion energy217.259836
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 CBS-Q
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 1129 1129 0.00      
2 Ag 749 749 0.00      
3 B1u 684 684 43.35      
4 B2u 946 946 97.54      
5 B3g 1085 1085 0.00      
6 B3u 535 535 37.93      

Unscaled Zero Point Vibrational Energy (zpe) 2563.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2563.7 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 CBS-Q
ABC
0.41919 0.18794 0.12976

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.153
S2 0.000 0.000 -1.153
N3 0.000 1.134 0.000
N4 0.000 -1.134 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.30631.61721.6172
S22.30631.61721.6172
N31.61721.61722.2678
N41.61721.61722.2678

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 90.962 S1 N4 S2 90.962
N3 S1 N4 89.038 N3 S2 N4 89.038
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability