return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCD/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 CCD/6-31G**
 hartrees
Energy at 0K-904.381180
Energy at 298.15K-904.383282
HF Energy-903.766397
Nuclear repulsion energy211.976733
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 CCD/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 981 920 0.00      
2 Ag 662 621 0.00      
3 B1u 713 669 5.16      
4 B2u 848 795 21.12      
5 B3g 976 915 0.00      
6 B3u 476 446 28.94      

Unscaled Zero Point Vibrational Energy (zpe) 2327.8 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 2182.5 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 CCD/6-31G**
ABC
0.44185 0.19118 0.13344

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.174
S2 0.000 0.000 -1.174
N3 0.000 1.167 0.000
N4 0.000 -1.167 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.34861.65571.6557
S22.34861.65571.6557
N31.65571.65572.3344
N41.65571.65572.3344

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 90.348 S1 N4 S2 90.348
N3 S1 N4 89.652 N3 S2 N4 89.652
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability