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	hartrees
Energy at 0K	-1811.792286
Energy at 298.15K	-1811.797358
HF Energy	-1811.792286
Nuclear repulsion energy	808.655654

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	769	769	0.00
2	A₁	589	589	0.00
3	A₁	225	225	0.00
4	A₂	802	802	0.00
5	A₂	281	281	0.00
6	B₁	783	783	0.00
7	B₁	356	356	0.00
8	B₂	1012	1012	83.23
9	B₂	580	580	63.20
10	B₂	190	190	0.74
11	E	821	821	9.17
11	E	821	821	9.17
12	E	756	756	104.30
12	E	756	756	104.30
13	E	545	545	5.10
13	E	545	545	5.10
14	E	354	354	18.98
14	E	354	354	18.98

Atom	x (Å)	y (Å)	z (Å)
N1	1.282	1.282	0.000
N2	-1.282	1.282	0.000
N3	-1.282	-1.282	0.000
N4	1.282	-1.282	0.000
S5	0.000	1.314	0.975
S6	0.000	-1.314	0.975
S7	1.314	0.000	-0.975
S8	-1.314	0.000	-0.975

	N1	N2	N3	N4	S5	S6	S7	S8
N1		2.5645	3.6267	2.5645	1.6109	3.0548	1.6109	3.0548
N2	2.5645		2.5645	3.6267	1.6109	3.0548	3.0548	1.6109
N3	3.6267	2.5645		2.5645	3.0548	1.6109	3.0548	1.6109
N4	2.5645	3.6267	2.5645		3.0548	1.6109	1.6109	3.0548
S5	1.6109	1.6109	3.0548	3.0548		2.6270	2.6927	2.6927
S6	3.0548	3.0548	1.6109	1.6109	2.6270		2.6927	2.6927
S7	1.6109	3.0548	3.0548	1.6109	2.6927	2.6927		2.6270
S8	3.0548	1.6109	1.6109	3.0548	2.6927	2.6927	2.6270

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	S5	N2	105.490	N1	S7	N4	105.490
N2	S8	N3	105.490	N3	S6	N4	105.490
S5	N1	S7	113.390	S5	N2	S8	113.390
S6	N3	S8	113.390	S6	N4	S7	113.390

All results from a given calculation for S₄N₄ (Tetrasulfur tetranitride)

using model chemistry: mPW1PW91/6-311+G(3df,2p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	N	-0.244
2	N	-0.244
3	N	-0.244
4	N	-0.244
5	S	0.244
6	S	0.244
7	S	0.244
8	S	0.244

<r²>	309.106
(<r²>)^1/2	17.581

All results from a given calculation for S4N4 (Tetrasulfur tetranitride)

using model chemistry: mPW1PW91/6-311+G(3df,2p)

States and conformations

All results from a given calculation for S₄N₄ (Tetrasulfur tetranitride)