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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	-1590.512874
Energy at 298.15K
HF Energy	-1589.981141
Nuclear repulsion energy	347.277830

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	502	469	0.00
2	A₁	204	191	0.00
3	B₁	450	421	0.00
4	B₂	334	312	0.13
5	E	429	400	0.01
5	E	429	400	0.01

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.445	0.312
S2	0.000	-1.445	0.312
S3	-1.445	0.000	-0.312
S4	1.445	0.000	-0.312

	S1	S2	S3	S4
S1		2.8906	2.1372	2.1372
S2	2.8906		2.1372	2.1372
S3	2.1372	2.1372		2.8906
S4	2.1372	2.1372	2.8906

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

using model chemistry: CCSD/6-31+G**

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	-1590.526064
Energy at 298.15K
HF Energy	-1589.954006
Nuclear repulsion energy	329.275714

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	671	626	1.36
2	A₁	381	356	8.28
3	A₁	130	121	0.56
4	A₂	194	181
5	B₂	656	612	121.41
6	B₂	329	307	0.13

Atom	y (Å)	z (Å)
S1	1.060	0.923
S2	-1.060	0.923
S3	1.622	-0.923
S4	-1.622	-0.923

	S1	S2	S3	S4
S1		2.1207	1.9292	3.2562
S2	2.1207		3.2562	1.9292
S3	1.9292	3.2562		3.2449
S4	3.2562	1.9292	3.2449

	hartrees
Energy at 0K	-1590.519284
Energy at 298.15K
HF Energy	-1589.925650
Nuclear repulsion energy	330.604943

Atom	y (Å)	z (Å)
S1	0.952	1.299
S2	0.952	-1.299
S3	-0.952	1.299
S4	-0.952	-1.299

	S1	S2	S3	S4
S1		2.5985	1.9047	3.2219
S2	2.5985		3.2219	1.9047
S3	1.9047	3.2219		2.5985
S4	3.2219	1.9047	2.5985

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.448		S1	S3	S4	47.448
S2	S1	S3	47.448		S2	S4	S3	47.448

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	106.940		S1	S3	S4	73.060
S2	S1	S3	106.940		S2	S4	S3	73.060

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	739	690	0.00
2	A_g	277	258	0.00
3	A_u	230	215	0.00
4	B_1u	304i	284i	14051.00
5	B_2u	144i	135i	20.48
6	B_3g	321	300	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/6-31+G**

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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