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

using model chemistry: MP2/STO-3G

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/STO-3G
 hartrees
Energy at 0K-893.969397
Energy at 298.15K-893.971265
HF Energy-893.639126
Nuclear repulsion energy193.102494
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/STO-3G
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 793 692 0.00      
2 Ag 529 461 0.00      
3 B1u 804 701 11.61      
4 B2u 2970 2590 17881.13      
5 B3g 886 772 0.00      
6 B3u 421 367 6.64      

Unscaled Zero Point Vibrational Energy (zpe) 3201.5 cm-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 2791.4 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/STO-3G
ABC
0.36877 0.15808 0.11065

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/STO-3G

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.291
S2 0.000 0.000 -1.291
N3 0.000 1.278 0.000
N4 0.000 -1.278 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.58281.81661.8166
S22.58281.81661.8166
N31.81661.81662.5552
N41.81661.81662.5552

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 90.616 S1 N4 S2 90.616
N3 S1 N4 89.384 N3 S2 N4 89.384
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability