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	hartrees
Energy at 0K	-3171.001414
Energy at 298.15K	-3171.002378
Nuclear repulsion energy	1209.768490

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	478	457	0.00
2	A₁	220	210	0.00
3	B₁	391	373	0.00
4	B₂	244	233	8.07
5	E₁	471	450	1.84
5	E₁	471	450	1.84
6	E₁	209	199	4.12
6	E₁	209	199	4.12
7	E₂	469	448	0.00
7	E₂	469	448	0.00
8	E₂	149	143	0.00
8	E₂	149	143	0.00
9	E₂	64	61	0.00
9	E₂	64	61	0.00
10	E₃	419	400	0.00
10	E₃	419	400	0.00
11	E₃	256	244	0.00
11	E₃	256	244	0.00

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	2.356	0.496
S2	2.356	0.000	0.496
S3	0.000	-2.356	0.496
S4	-2.356	0.000	0.496
S5	-1.666	1.666	-0.496
S6	-1.666	-1.666	-0.496
S7	1.666	-1.666	-0.496
S8	1.666	1.666	-0.496

	S1	S2	S3	S4	S5	S6	S7	S8
S1		3.3315	4.7114	3.3315	2.0577	4.4643	4.4643	2.0577
S2	3.3315		3.3315	4.7114	4.4643	4.4643	2.0577	2.0577
S3	4.7114	3.3315		3.3315	4.4643	2.0577	2.0577	4.4643
S4	3.3315	4.7114	3.3315		2.0577	2.0577	4.4643	4.4643
S5	2.0577	4.4643	4.4643	2.0577		3.3315	4.7114	3.3315
S6	4.4643	4.4643	2.0577	2.0577	3.3315		3.3315	4.7114
S7	4.4643	2.0577	2.0577	4.4643	4.7114	3.3315		3.3315
S8	2.0577	2.0577	4.4643	4.4643	3.3315	4.7114	3.3315

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	S5	S4	108.098	S1	S8	S2	108.098
S2	S7	S3	108.098	S3	S6	S4	108.098
S5	S1	S8	108.098	S5	S4	S6	108.098
S6	S3	S7	108.098	S7	S2	S8	108.098

All results from a given calculation for S₈ (Octasulfur)

using model chemistry: B1B95/3-21G*

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>	807.476
(<r²>)^1/2	28.416

All results from a given calculation for S8 (Octasulfur)

using model chemistry: B1B95/3-21G*

States and conformations

All results from a given calculation for S₈ (Octasulfur)