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: 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-903.965540
Energy at 298.15K 
HF Energy-903.526986
Nuclear repulsion energy189.613666
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 705 679 0.00      
2 Ag 501 483 0.00      
3 B1u 525 505 21.72      
4 B2u 789i 760i 298.63      
5 B3g 752 725 0.00      
6 B3u 297 286 16.76      

Unscaled Zero Point Vibrational Energy (zpe) 995.9 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 959.7 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 QCISD/6-31G
ABC
0.37639 0.14718 0.10581

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 1.338
S2 0.000 0.000 -1.338
N3 0.000 1.265 0.000
N4 0.000 -1.265 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.67671.84131.8413
S22.67671.84131.8413
N31.84131.84132.5292
N41.84131.84132.5292

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 93.246 S1 N4 S2 93.246
N3 S1 N4 86.754 N3 S2 N4 86.754
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability