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

	hartrees
Energy at 0K	-1592.695287
Energy at 298.15K
HF Energy	-1592.084985
Nuclear repulsion energy	350.427021

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	519	519	0.00
2	A₁	204	204	0.00
3	B₁	458	458	0.00
4	B₂	302	302	0.00
5	E	429	429	0.01
5	E	429	429	0.01

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.431	0.315
S2	0.000	-1.431	0.315
S3	-1.431	0.000	-0.315
S4	1.431	0.000	-0.315

	S1	S2	S3	S4
S1		2.8614	2.1189	2.1189
S2	2.8614		2.1189	2.1189
S3	2.1189	2.1189		2.8614
S4	2.1189	2.1189	2.8614

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

using model chemistry: B2PLYP=FULLultrafine/cc-pCVTZ

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	-1592.733213
Energy at 298.15K
HF Energy	-1592.074081
Nuclear repulsion energy	331.555126

Atom	y (Å)	z (Å)
S1	1.292	0.952
S2	-1.292	0.952
S3	1.292	-0.952
S4	-1.292	-0.952

	S1	S2	S3	S4
S1		2.5833	1.9045	3.2096
S2	2.5833		3.2096	1.9045
S3	1.9045	3.2096		2.5835
S4	3.2096	1.9045	2.5835

	S1	S2	S3	S4
S1		2.5834	1.9045	3.2095
S2	2.5834		3.2095	1.9045
S3	1.9045	3.2095		2.5834
S4	3.2095	1.9045	2.5834

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.530		S1	S3	S4	47.530
S2	S1	S3	47.530		S2	S4	S3	47.530

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	90.003		S1	S3	S4	89.997
S2	S1	S3	90.003		S2	S4	S3	89.997

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: B2PLYP=FULLultrafine/cc-pCVTZ

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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