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	hartrees
Energy at 0K	-3185.383822
Energy at 298.15K	-3185.384989
HF Energy	-3185.383822
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	489	464	0.00
2	A₁	223	212	0.00
3	B₁	448	425	0.00
4	B₂	258	245	8.05
5	E₁	485	460	1.05
5	E₁	485	460	1.05
6	E₁	199	189	3.41
6	E₁	199	189	3.41
7	E₂	493	468	0.00
7	E₂	493	468	0.00
8	E₂	154	147	0.00
8	E₂	154	147	0.00
9	E₂	68	64	0.00
9	E₂	68	64	0.00
10	E₃	465	441	0.00
10	E₃	465	441	0.00
11	E₃	256	243	0.00
11	E₃	256	243	0.00

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	2.348	0.408
S2	2.348	0.000	0.408
S3	0.000	-2.348	0.408
S4	-2.348	0.000	0.408
S5	-1.660	1.660	-0.408
S6	-1.660	-1.660	-0.408
S7	1.660	-1.660	-0.408
S8	1.660	1.660	-0.408

	S1	S2	S3	S4	S5	S6	S7	S8
S1		3.3200	4.6953	3.3200	1.9733	4.4139	4.4139	1.9733
S2	3.3200		3.3200	4.6953	4.4139	4.4139	1.9733	1.9733
S3	4.6953	3.3200		3.3200	4.4139	1.9733	1.9733	4.4139
S4	3.3200	4.6953	3.3200		1.9733	1.9733	4.4139	4.4139
S5	1.9733	4.4139	4.4139	1.9733		3.3200	4.6953	3.3200
S6	4.4139	4.4139	1.9733	1.9733	3.3200		3.3200	4.6953
S7	4.4139	1.9733	1.9733	4.4139	4.6953	3.3200		3.3200
S8	1.9733	1.9733	4.4139	4.4139	3.3200	4.6953	3.3200

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	S5	S4	114.539	S1	S8	S2	114.539
S2	S7	S3	114.539	S3	S6	S4	114.539
S5	S1	S8	114.539	S5	S4	S6	114.539
S6	S3	S7	114.539	S7	S2	S8	114.539

All results from a given calculation for S₈ (Octasulfur)

using model chemistry: wB97X-D/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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<r²>	820.076
(<r²>)^1/2	28.637

All results from a given calculation for S8 (Octasulfur)

using model chemistry: wB97X-D/6-31G*

States and conformations

All results from a given calculation for S₈ (Octasulfur)