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	hartrees
Energy at 0K	-3185.872512
Energy at 298.15K	-3185.873329
HF Energy	-3185.872512
Nuclear repulsion energy	1191.692153

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	467	452	0.00
2	A₁	211	204	0.00
3	B₁	376	364	0.00
4	B₂	239	232	2.26
5	E₁	459	444	2.56
5	E₁	459	444	2.56
6	E₁	188	182	3.94
6	E₁	188	182	3.94
7	E₂	453	439	0.00
7	E₂	453	439	0.00
8	E₂	144	139	0.00
8	E₂	144	139	0.00
9	E₂	73	70	0.00
9	E₂	73	70	0.00
10	E₃	404	391	0.00
10	E₃	404	391	0.00
11	E₃	245	237	0.00
11	E₃	245	237	0.00

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	2.389	0.492
S2	2.389	0.000	0.492
S3	0.000	-2.389	0.492
S4	-2.389	0.000	0.492
S5	-1.689	1.689	-0.492
S6	-1.689	-1.689	-0.492
S7	1.689	-1.689	-0.492
S8	1.689	1.689	-0.492

	S1	S2	S3	S4	S5	S6	S7	S8
S1		3.3788	4.7783	3.3788	2.0762	4.5228	4.5228	2.0762
S2	3.3788		3.3788	4.7783	4.5228	4.5228	2.0762	2.0762
S3	4.7783	3.3788		3.3788	4.5228	2.0762	2.0762	4.5228
S4	3.3788	4.7783	3.3788		2.0762	2.0762	4.5228	4.5228
S5	2.0762	4.5228	4.5228	2.0762		3.3788	4.7783	3.3788
S6	4.5228	4.5228	2.0762	2.0762	3.3788		3.3788	4.7783
S7	4.5228	2.0762	2.0762	4.5228	4.7783	3.3788		3.3788
S8	2.0762	2.0762	4.5228	4.5228	3.3788	4.7783	3.3788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	S5	S4	108.918	S1	S8	S2	108.918
S2	S7	S3	108.918	S3	S6	S4	108.918
S5	S1	S8	108.918	S5	S4	S6	108.918
S6	S3	S7	108.918	S7	S2	S8	108.918

All results from a given calculation for S₈ (Octasulfur)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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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<r²>	830.430
(<r²>)^1/2	28.817

All results from a given calculation for S8 (Octasulfur)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for S₈ (Octasulfur)