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	hartrees
Energy at 0K	-3169.417085
Energy at 298.15K	-3169.416889
Nuclear repulsion energy	1111.824963

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	405	389	0.00
2	A₁	165	159	0.00
3	B₁	325	312	0.00
4	B₂	182	175	3.29
5	E₁	402	387	0.81
5	E₁	402	387	0.81
6	E₁	148	143	1.52
6	E₁	148	143	1.52
7	E₂	408	392	0.00
7	E₂	408	392	0.00
8	E₂	115	111	0.00
8	E₂	115	111	0.00
9	E₂	53	51	0.00
9	E₂	53	51	0.00
10	E₃	365	351	0.00
10	E₃	365	351	0.00
11	E₃	188	181	0.00
11	E₃	188	181	0.00

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	2.545	0.570
S2	2.545	0.000	0.570
S3	0.000	-2.545	0.570
S4	-2.545	0.000	0.570
S5	-1.800	1.800	-0.570
S6	-1.800	-1.800	-0.570
S7	1.800	-1.800	-0.570
S8	1.800	1.800	-0.570

	S1	S2	S3	S4	S5	S6	S7	S8
S1		3.5992	5.0900	3.5992	2.2565	4.8386	4.8386	2.2565
S2	3.5992		3.5992	5.0900	4.8386	4.8386	2.2565	2.2565
S3	5.0900	3.5992		3.5992	4.8386	2.2565	2.2565	4.8386
S4	3.5992	5.0900	3.5992		2.2565	2.2565	4.8386	4.8386
S5	2.2565	4.8386	4.8386	2.2565		3.5992	5.0900	3.5992
S6	4.8386	4.8386	2.2565	2.2565	3.5992		3.5992	5.0900
S7	4.8386	2.2565	2.2565	4.8386	5.0900	3.5992		3.5992
S8	2.2565	2.2565	4.8386	4.8386	3.5992	5.0900	3.5992

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	S5	S4	105.783	S1	S8	S2	105.783
S2	S7	S3	105.783	S3	S6	S4	105.783
S5	S1	S8	105.783	S5	S4	S6	105.783
S6	S3	S7	105.783	S7	S2	S8	105.783

All results from a given calculation for S₈ (Octasulfur)

using model chemistry: B3PW91/3-21G

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>	938.731
(<r²>)^1/2	30.639

All results from a given calculation for S8 (Octasulfur)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for S₈ (Octasulfur)