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

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-904.378472
Energy at 298.15K-904.380586
HF Energy-903.766984
Nuclear repulsion energy212.214182
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 MP3/6-31G*
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 1010 948 0.00      
2 Ag 665 624 0.00      
3 B1u 728 683 5.05      
4 B2u 857 804 26.76      
5 B3g 994 933 0.00      
6 B3u 476 447 30.48      

Unscaled Zero Point Vibrational Energy (zpe) 2365.1 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 2219.9 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 MP3/6-31G*
ABC
0.44552 0.19088 0.13363

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.175
S2 0.000 0.000 -1.175
N3 0.000 1.162 0.000
N4 0.000 -1.162 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.35041.65291.6529
S22.35041.65291.6529
N31.65291.65292.3247
N41.65291.65292.3247

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 90.631 S1 N4 S2 90.631
N3 S1 N4 89.369 N3 S2 N4 89.369
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability