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/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-904.401844
Energy at 298.15K-904.403866
HF Energy-903.770449
Nuclear repulsion energy211.100908
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/6-31+G**
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 952 900 0.00      
2 Ag 641 606 0.00      
3 B1u 662 626 9.74      
4 B2u 784 742 45.65      
5 B3g 951 899 0.00      
6 B3u 455 431 26.21      

Unscaled Zero Point Vibrational Energy (zpe) 2222.6 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 2101.2 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/6-31+G**
ABC
0.43940 0.18928 0.13229

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.180
S2 0.000 0.000 -1.180
N3 0.000 1.170 0.000
N4 0.000 -1.170 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.36041.66211.6621
S22.36041.66211.6621
N31.66211.66212.3408
N41.66211.66212.3408

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 90.476 S1 N4 S2 90.476
N3 S1 N4 89.524 N3 S2 N4 89.524
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability