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State	Conformation	minimum conformation	conformer description	state description
1	1	no	D2D	¹A₁
1	2	yes	C2V	¹A₁
1	3	no	D2H	¹A_G

	hartrees
Energy at 0K	-1590.882706
Energy at 298.15K
HF Energy	-1590.155931
Nuclear repulsion energy	350.629213

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	530	530	0.00
2	A₁	202	202	0.00
3	B₁	486	486	0.00
4	B₂	317	317	0.00
5	E	456	456	0.03
5	E	456	456	0.03

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.432	0.307
S2	0.000	-1.432	0.307
S3	-1.432	0.000	-0.307
S4	1.432	0.000	-0.307

	S1	S2	S3	S4
S1		2.8641	2.1165	2.1165
S2	2.8641		2.1165	2.1165
S3	2.1165	2.1165		2.8641
S4	2.1165	2.1165	2.8641

All results from a given calculation for S₄ (Sulfur tetramer)

using model chemistry: MP3/cc-pV(T+d)Z

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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	hartrees
Energy at 0K	-1590.895240
Energy at 298.15K
HF Energy	-1590.132334
Nuclear repulsion energy	333.068086

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	694	694	4.25
2	A₁	420	420	5.63
3	A₁	137	137	0.10
4	A₂	209	209	0.00
5	B₂	751	751	10.36
6	B₂	343	343	2.17

Atom	y (Å)	z (Å)
S1	1.040	0.909
S2	-1.040	0.909
S3	1.618	-0.909
S4	-1.618	-0.909

	S1	S2	S3	S4
S1		2.0800	1.9085	3.2209
S2	2.0800		3.2209	1.9085
S3	1.9085	3.2209		3.2365
S4	3.2209	1.9085	3.2365

	hartrees
Energy at 0K	-1590.883409
Energy at 298.15K
HF Energy	-1590.096859
Nuclear repulsion energy	336.915144

Atom	y (Å)	z (Å)
S1	0.939	1.268
S2	0.939	-1.268
S3	-0.939	1.268
S4	-0.939	-1.268

	S1	S2	S3	S4
S1		2.5355	1.8789	3.1558
S2	2.5355		3.1558	1.8789
S3	1.8789	3.1558		2.5355
S4	3.1558	1.8789	2.5355

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.420		S1	S3	S4	47.420
S2	S1	S3	47.420		S2	S4	S3	47.420

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	107.638		S1	S3	S4	72.362
S2	S1	S3	107.638		S2	S4	S3	72.362

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	788	788	0.00
2	A_g	301	301	0.00
3	A_u	248	248	0.00
4	B_1u	1113	1113	9783.79
5	B_2u	199i	199i	19.00
6	B_3g	347	347	0.00

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	90.000		S1	S3	S4	90.000
S2	S1	S3	90.000		S2	S4	S3	90.000

All results from a given calculation for S4 (Sulfur tetramer)

using model chemistry: MP3/cc-pV(T+d)Z

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

All results from a given calculation for S₄ (Sulfur tetramer)