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	hartrees
Energy at 0K	-3185.900424
Energy at 298.15K	-3185.901573
Nuclear repulsion energy	1207.931611

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	494	473	0.00
2	A₁	219	210	0.00
3	B₁	425	407	0.00
4	B₂	246	236	3.32
5	E₁	488	468	2.27
5	E₁	488	468	2.27
6	E₁	194	187	4.06
6	E₁	194	187	4.06
7	E₂	488	468	0.00
7	E₂	488	468	0.00
8	E₂	149	143	0.00
8	E₂	149	143	0.00
9	E₂	73	70	0.00
9	E₂	73	70	0.00
10	E₃	447	429	0.00
10	E₃	447	429	0.00
11	E₃	253	243	0.00
11	E₃	253	243	0.00

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	2.360	0.495
S2	2.360	0.000	0.495
S3	0.000	-2.360	0.495
S4	-2.360	0.000	0.495
S5	-1.669	1.669	-0.495
S6	-1.669	-1.669	-0.495
S7	1.669	-1.669	-0.495
S8	1.669	1.669	-0.495

	S1	S2	S3	S4	S5	S6	S7	S8
S1		3.3382	4.7209	3.3382	2.0597	4.4723	4.4723	2.0597
S2	3.3382		3.3382	4.7209	4.4723	4.4723	2.0597	2.0597
S3	4.7209	3.3382		3.3382	4.4723	2.0597	2.0597	4.4723
S4	3.3382	4.7209	3.3382		2.0597	2.0597	4.4723	4.4723
S5	2.0597	4.4723	4.4723	2.0597		3.3382	4.7209	3.3382
S6	4.4723	4.4723	2.0597	2.0597	3.3382		3.3382	4.7209
S7	4.4723	2.0597	2.0597	4.4723	4.7209	3.3382		3.3382
S8	2.0597	2.0597	4.4723	4.4723	3.3382	4.7209	3.3382

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	S5	S4	108.259	S1	S8	S2	108.259
S2	S7	S3	108.259	S3	S6	S4	108.259
S5	S1	S8	108.259	S5	S4	S6	108.259
S6	S3	S7	108.259	S7	S2	S8	108.259

All results from a given calculation for S₈ (Octasulfur)

using model chemistry: mPW1PW91/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>	808.077
(<r²>)^1/2	28.427

All results from a given calculation for S8 (Octasulfur)

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

All results from a given calculation for S₈ (Octasulfur)