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	hartrees
Energy at 0K	-3184.106870
Energy at 298.15K	-3184.107361
HF Energy	-3184.106870
Nuclear repulsion energy	1177.871921

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	456	448	0.00
2	A₁	211	207	0.00
3	B₁	317	311	0.00
4	B₂	231	227	5.74
5	E₁	445	437	3.25
5	E₁	445	437	3.25
6	E₁	187	184	6.17
6	E₁	187	184	6.17
7	E₂	436	429	0.00
7	E₂	436	429	0.00
8	E₂	135	133	0.00
8	E₂	135	133	0.00
9	E₂	75	74	0.00
9	E₂	75	74	0.00
10	E₃	363	357	0.00
10	E₃	363	357	0.00
11	E₃	243	239	0.00
11	E₃	243	239	0.00

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	2.432	0.488
S2	2.432	0.000	0.488
S3	0.000	-2.432	0.488
S4	-2.432	0.000	0.488
S5	-1.720	1.720	-0.488
S6	-1.720	-1.720	-0.488
S7	1.720	-1.720	-0.488
S8	1.720	1.720	-0.488

	S1	S2	S3	S4	S5	S6	S7	S8
S1		3.4391	4.8636	3.4391	2.1018	4.5982	4.5982	2.1018
S2	3.4391		3.4391	4.8636	4.5982	4.5982	2.1018	2.1018
S3	4.8636	3.4391		3.4391	4.5982	2.1018	2.1018	4.5982
S4	3.4391	4.8636	3.4391		2.1018	2.1018	4.5982	4.5982
S5	2.1018	4.5982	4.5982	2.1018		3.4391	4.8636	3.4391
S6	4.5982	4.5982	2.1018	2.1018	3.4391		3.4391	4.8636
S7	4.5982	2.1018	2.1018	4.5982	4.8636	3.4391		3.4391
S8	2.1018	2.1018	4.5982	4.5982	3.4391	4.8636	3.4391

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	S5	S4	109.799	S1	S8	S2	109.799
S2	S7	S3	109.799	S3	S6	S4	109.799
S5	S1	S8	109.799	S5	S4	S6	109.799
S6	S3	S7	109.799	S7	S2	S8	109.799

All results from a given calculation for S₈ (Octasulfur)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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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	x	y	z
x	27.577	0.000	0.003
y	0.000	27.577	-0.003
z	0.003	-0.003	12.846

<r²>	852.796
(<r²>)^1/2	29.203

All results from a given calculation for S8 (Octasulfur)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for S₈ (Octasulfur)