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: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-904.558199
Energy at 298.15K-904.560227
HF Energy-903.802731
Nuclear repulsion energy210.579439
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 MP2/6-31G(2df,p)
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 832 786 0.00      
2 Ag 619 585 0.00      
3 B1u 774 731 13.32      
4 B2u 797 752 0.84      
5 B3g 878 830 0.00      
6 B3u 469 443 16.98      

Unscaled Zero Point Vibrational Energy (zpe) 2184.6 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 2063.4 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 MP2/6-31G(2df,p)
ABC
0.41480 0.19489 0.13259

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.163
S2 0.000 0.000 -1.163
N3 0.000 1.205 0.000
N4 0.000 -1.205 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.32611.67451.6745
S22.32611.67451.6745
N31.67451.67452.4093
N41.67451.67452.4093

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 87.989 S1 N4 S2 87.989
N3 S1 N4 92.011 N3 S2 N4 92.011
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability