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	hartrees
Energy at 0K	-3169.840260
Energy at 298.15K	-3169.840176
Nuclear repulsion energy	1116.952372

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	410	392	0.00
2	A₁	167	160	0.00
3	B₁	345	329	0.00
4	B₂	186	177	3.63
5	E₁	408	390	0.58
5	E₁	408	390	0.58
6	E₁	150	143	1.32
6	E₁	150	143	1.32
7	E₂	416	397	0.00
7	E₂	416	397	0.00
8	E₂	118	113	0.00
8	E₂	118	113	0.00
9	E₂	53	50	0.00
9	E₂	53	50	0.00
10	E₃	379	362	0.00
10	E₃	379	362	0.00
11	E₃	190	181	0.00
11	E₃	190	181	0.00

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	2.531	0.571
S2	2.531	0.000	0.571
S3	0.000	-2.531	0.571
S4	-2.531	0.000	0.571
S5	-1.789	1.789	-0.571
S6	-1.789	-1.789	-0.571
S7	1.789	-1.789	-0.571
S8	1.789	1.789	-0.571

	S1	S2	S3	S4	S5	S6	S7	S8
S1		3.5788	5.0612	3.5788	2.2489	4.8135	4.8135	2.2489
S2	3.5788		3.5788	5.0612	4.8135	4.8135	2.2489	2.2489
S3	5.0612	3.5788		3.5788	4.8135	2.2489	2.2489	4.8135
S4	3.5788	5.0612	3.5788		2.2489	2.2489	4.8135	4.8135
S5	2.2489	4.8135	4.8135	2.2489		3.5788	5.0612	3.5788
S6	4.8135	4.8135	2.2489	2.2489	3.5788		3.5788	5.0612
S7	4.8135	2.2489	2.2489	4.8135	5.0612	3.5788		3.5788
S8	2.2489	2.2489	4.8135	4.8135	3.5788	5.0612	3.5788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	S5	S4	105.441	S1	S8	S2	105.441
S2	S7	S3	105.441	S3	S6	S4	105.441
S5	S1	S8	105.440	S5	S4	S6	105.440
S6	S3	S7	105.440	S7	S2	S8	105.440

All results from a given calculation for S₈ (Octasulfur)

using model chemistry: mPW1PW91/3-21G

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>	929.812
(<r²>)^1/2	30.493

All results from a given calculation for S8 (Octasulfur)

using model chemistry: mPW1PW91/3-21G

States and conformations

All results from a given calculation for S₈ (Octasulfur)