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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	-1592.599429
Energy at 298.15K
HF Energy	-1592.599429
Nuclear repulsion energy	346.460963

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	503	485	0.00
2	A₁	196	189	0.00
3	B₁	430	414	0.00
4	B₂	300	289	0.07
5	E	413	398	0.15
5	E	413	398	0.15

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.446	0.321
S2	0.000	-1.446	0.321
S3	-1.446	0.000	-0.321
S4	1.446	0.000	-0.321

	S1	S2	S3	S4
S1		2.8924	2.1436	2.1436
S2	2.8924		2.1436	2.1436
S3	2.1436	2.1436		2.8924
S4	2.1436	2.1436	2.8924

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

using model chemistry: B3PW91/6-311G*

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	-1592.628144
Energy at 298.15K
HF Energy	-1592.628144
Nuclear repulsion energy	329.155949

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	673	648	2.65
2	A₁	322	310	8.21
3	A₁	87	84	2.36
4	A₂	216	207	0.00
5	B₂	645	621	149.68
6	B₂	329	316	0.00

Atom	y (Å)	z (Å)
S1	1.098	0.930
S2	-1.098	0.930
S3	1.572	-0.930
S4	-1.572	-0.930

	S1	S2	S3	S4
S1		2.1963	1.9199	3.2542
S2	2.1963		3.2542	1.9199
S3	1.9199	3.2542		3.1433
S4	3.2542	1.9199	3.1433

	hartrees
Energy at 0K	-1592.626468
Energy at 298.15K
HF Energy	-1592.626468
Nuclear repulsion energy	332.263439

Atom	y (Å)	z (Å)
S1	0.952	1.286
S2	0.952	-1.286
S3	-0.952	1.286
S4	-0.952	-1.286

	S1	S2	S3	S4
S1		2.5716	1.9048	3.2002
S2	2.5716		3.2002	1.9048
S3	1.9048	3.2002		2.5716
S4	3.2002	1.9048	2.5716

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.571		S1	S3	S4	47.571
S2	S1	S3	47.571		S2	S4	S3	47.571

<r²>	172.954
(<r²>)^1/2	13.151

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	104.277		S1	S3	S4	75.723
S2	S1	S3	104.277		S2	S4	S3	75.723

Number	Element	Mulliken
1	S	0.113
2	S	0.113
3	S	-0.113
4	S	-0.113

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

using model chemistry: B3PW91/6-311G*

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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