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	hartrees
Energy at 0K	-3185.390638
Energy at 298.15K	-3185.391838
HF Energy	-3185.390638
Nuclear repulsion energy	1199.618244

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	487	464	0.00
2	A₁	223	212	0.00
3	B₁	446	425	0.00
4	B₂	255	243	6.05
5	E₁	483	460	1.23
5	E₁	483	460	1.23
6	E₁	198	188	3.63
6	E₁	198	188	3.63
7	E₂	492	468	0.00
7	E₂	492	468	0.00
8	E₂	153	146	0.00
8	E₂	153	146	0.00
9	E₂	68	64	0.00
9	E₂	68	64	0.00
10	E₃	464	442	0.00
10	E₃	464	442	0.00
11	E₃	255	243	0.00
11	E₃	255	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		3.3203	4.6957	3.3203	1.9734	4.4142	4.4142	1.9734
S2	3.3203		3.3203	4.6957	4.4142	4.4142	1.9734	1.9734
S3	4.6957	3.3203		3.3203	4.4142	1.9734	1.9734	4.4142
S4	3.3203	4.6957	3.3203		1.9734	1.9734	4.4142	4.4142
S5	1.9734	4.4142	4.4142	1.9734		3.3203	4.6957	3.3203
S6	4.4142	4.4142	1.9734	1.9734	3.3203		3.3203	4.6957
S7	4.4142	1.9734	1.9734	4.4142	4.6957	3.3203		3.3203
S8	1.9734	1.9734	4.4142	4.4142	3.3203	4.6957	3.3203

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	S5	S4	114.551	S1	S8	S2	114.551
S2	S7	S3	114.551	S3	S6	S4	114.551
S5	S1	S8	114.551	S5	S4	S6	114.551
S6	S3	S7	114.551	S7	S2	S8	114.551

All results from a given calculation for S₈ (Octasulfur)

using model chemistry: wB97X-D/cc-pVDZ

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>	820.466
(<r²>)^1/2	28.644

All results from a given calculation for S8 (Octasulfur)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for S₈ (Octasulfur)