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

using model chemistry: QCISD/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at QCISD/6-31G**
 hartrees
Energy at 0K-904.389510
Energy at 298.15K-904.391551
HF Energy-903.765228
Nuclear repulsion energy211.379578
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 QCISD/6-31G**
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 960 903 0.00      
2 Ag 649 611 0.00      
3 B1u 663 624 9.87      
4 B2u 793 747 38.16      
5 B3g 959 903 0.00      
6 B3u 469 442 27.16      

Unscaled Zero Point Vibrational Energy (zpe) 2246.9 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 2115.2 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 QCISD/6-31G**
ABC
0.43812 0.19045 0.13274

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G**

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.177
S2 0.000 0.000 -1.177
N3 0.000 1.172 0.000
N4 0.000 -1.172 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.35311.66081.6608
S22.35311.66081.6608
N31.66081.66082.3443
N41.66081.66082.3443

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 90.215 S1 N4 S2 90.215
N3 S1 N4 89.785 N3 S2 N4 89.785
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability