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

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-904.479253
Energy at 298.15K-904.481250
HF Energy-903.824816
Nuclear repulsion energy209.580295
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 MP2/6-311G**
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 833 791 0.00      
2 Ag 611 580 0.00      
3 B1u 741 704 4.67      
4 B2u 788 749 0.30      
5 B3g 881 837 0.00      
6 B3u 449 426 24.84      

Unscaled Zero Point Vibrational Energy (zpe) 2151.0 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 2043.9 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 MP2/6-311G**
ABC
0.42274 0.18947 0.13083

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

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 1.193 0.000
N4 0.000 -1.193 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.35921.67791.6779
S22.35921.67791.6779
N31.67791.67792.3865
N41.67791.67792.3865

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 89.339 S1 N4 S2 89.339
N3 S1 N4 90.661 N3 S2 N4 90.661
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability