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

using model chemistry: MP4=FULL/cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at MP4=FULL/cc-pCVTZ
 hartrees
Energy at 0K-905.524053
Energy at 298.15K-905.526003
HF Energy-903.900490
Nuclear repulsion energy210.843616
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 MP4=FULL/cc-pCVTZ
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 810 810        
2 Ag 616 616        
3 B1u 655 655        
4 B2u 739 739        
5 B3g 859 859        
6 B3u 462 462        

Unscaled Zero Point Vibrational Energy (zpe) 2070.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2070.3 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 MP4=FULL/cc-pCVTZ
ABC
0.41589 0.19538 0.13293

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pCVTZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.162
S2 0.000 0.000 -1.162
N3 0.000 1.203 0.000
N4 0.000 -1.203 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.32321.67231.6723
S22.32321.67231.6723
N31.67231.67232.4061
N41.67231.67232.4061

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 87.992 S1 N4 S2 87.992
N3 S1 N4 92.008 N3 S2 N4 92.008
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability