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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	-1590.502594
Energy at 298.15K
HF Energy	-1589.976445
Nuclear repulsion energy	347.496240

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	503	475	0.00
2	A₁	201	190	0.00
3	B₁	454	429	0.00
4	B₂	333	314	0.39
5	E	432	408	0.01
5	E	432	408	0.01

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.445	0.309
S2	0.000	-1.445	0.309
S3	-1.445	0.000	-0.309
S4	1.445	0.000	-0.309

	S1	S2	S3	S4
S1		2.8907	2.1353	2.1353
S2	2.8907		2.1353	2.1353
S3	2.1353	2.1353		2.8907
S4	2.1353	2.1353	2.8907

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

using model chemistry: CCSD/6-31G*

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	-1590.517855
Energy at 298.15K
HF Energy	-1589.951181
Nuclear repulsion energy	329.170000

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	674	636	0.91
2	A₁	385	364	8.11
3	A₁	129	122	0.47
4	A₂	203	192
5	B₂	660	624	107.88
6	B₂	331	313	0.20

Atom	y (Å)	z (Å)
S1	1.059	0.922
S2	-1.059	0.922
S3	1.629	-0.922
S4	-1.629	-0.922

	S1	S2	S3	S4
S1		2.1171	1.9292	3.2585
S2	2.1171		3.2585	1.9292
S3	1.9292	3.2585		3.2573
S4	3.2585	1.9292	3.2573

	hartrees
Energy at 0K	-1590.510932
Energy at 298.15K
HF Energy	-1589.922764
Nuclear repulsion energy	330.420112

Atom	y (Å)	z (Å)
S1	0.952	1.301
S2	0.952	-1.301
S3	-0.952	1.301
S4	-0.952	-1.301

	S1	S2	S3	S4
S1		2.6017	1.9046	3.2244
S2	2.6017		3.2244	1.9046
S3	1.9046	3.2244		2.6017
S4	3.2244	1.9046	2.6017

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.400		S1	S3	S4	47.400
S2	S1	S3	47.400		S2	S4	S3	47.400

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	107.188		S1	S3	S4	72.812
S2	S1	S3	107.188		S2	S4	S3	72.812

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	742	701	0.00
2	A_g	274	258	0.00
3	A_u	236	223	0.00
4	B_1u	952i	899i	73240.39
5	B_2u	141i	134i	17.70
6	B_3g	324	306	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: CCSD/6-31G*

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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