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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	-1590.674350
Energy at 298.15K
HF Energy	-1590.082680
Nuclear repulsion energy	343.280819

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	502	486	0.00
2	A₁	201	194	0.00
3	B₁	438	424	0.00
4	B₂	316	306	0.02
5	E	419	406	0.00
5	E	419	406	0.00

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.458	0.329
S2	0.000	-1.458	0.329
S3	-1.458	0.000	-0.329
S4	1.458	0.000	-0.329

	S1	S2	S3	S4
S1		2.9161	2.1643	2.1643
S2	2.9161		2.1643	2.1643
S3	2.1643	2.1643		2.9161
S4	2.1643	2.1643	2.9161

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

using model chemistry: QCISD/aug-cc-pVDZ

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	-1590.687132
Energy at 298.15K
HF Energy	-1590.054606
Nuclear repulsion energy	327.813798

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	660	640	2.47
2	A₁	376	364	7.30
3	A₁	134	130	1.01
4	A₂	206	199	0.00
5	B₂	580	562	371.65
6	B₂	322	312	0.43

Atom	y (Å)	z (Å)
S1	1.076	0.940
S2	-1.076	0.940
S3	1.586	-0.940
S4	-1.586	-0.940

	S1	S2	S3	S4
S1		2.1529	1.9486	3.2594
S2	2.1529		3.2594	1.9486
S3	1.9486	3.2594		3.1711
S4	3.2594	1.9486	3.1711

	hartrees
Energy at 0K	-1590.679144
Energy at 298.15K
HF Energy	-1590.026330
Nuclear repulsion energy	330.208096

Atom	y (Å)	z (Å)
S1	0.962	1.288
S2	0.962	-1.288
S3	-0.962	1.288
S4	-0.962	-1.288

	S1	S2	S3	S4
S1		2.5764	1.9244	3.2157
S2	2.5764		3.2157	1.9244
S3	1.9244	3.2157		2.5764
S4	3.2157	1.9244	2.5764

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.649		S1	S3	S4	47.649
S2	S1	S3	47.649		S2	S4	S3	47.649

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	105.144		S1	S3	S4	74.856
S2	S1	S3	105.144		S2	S4	S3	74.856

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	724	701	0.00
2	A_g	294	285	0.00
3	A_u	235	228	0.00
4	B_1u	1113i	1078i	86629.30
5	B_2u	218i	211i	18.96
6	B_3g	323	313	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: QCISD/aug-cc-pVDZ

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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