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

	hartrees
Energy at 0K	-1590.835272
Energy at 298.15K
HF Energy	-1590.156012
Nuclear repulsion energy	353.029499

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	539	513	0.00
2	A₁	214	204	0.00
3	B₁	481	458	0.00
4	B₂	304	289	0.00
5	E	451	429	0.01
5	E	451	429	0.01

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.417	0.323
S2	0.000	-1.417	0.323
S3	-1.417	0.000	-0.323
S4	1.417	0.000	-0.323

	S1	S2	S3	S4
S1		2.8334	2.1051	2.1051
S2	2.8334		2.1051	2.1051
S3	2.1051	2.1051		2.8334
S4	2.1051	2.1051	2.8334

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

using model chemistry: MP2/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	-1590.903316
Energy at 298.15K
HF Energy	-1590.089613
Nuclear repulsion energy	329.749355

Atom	y (Å)	z (Å)
S1	1.295	0.960
S2	-1.295	0.960
S3	1.294	-0.960
S4	-1.294	-0.960

	S1	S2	S3	S4
S1		2.5890	1.9208	3.2237
S2	2.5890		3.2237	1.9208
S3	1.9208	3.2237		2.5890
S4	3.2237	1.9208	2.5890

	S1	S2	S3	S4
S1		2.5892	1.9206	3.2237
S2	2.5892		3.2237	1.9206
S3	1.9206	3.2237		2.5892
S4	3.2237	1.9206	2.5892

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.703		S1	S3	S4	47.703
S2	S1	S3	47.703		S2	S4	S3	47.703

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	89.999		S1	S3	S4	90.001
S2	S1	S3	89.999		S2	S4	S3	90.001

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: MP2/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)