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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	-1590.536780
Energy at 298.15K
HF Energy	-1589.976560
Nuclear repulsion energy	347.670808

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	504	473	0.00
2	A₁	201	188	0.00
3	B₁	461	433	0.00
4	B₂	333	313	0.35
5	E	434	407	0.03
5	E	434	407	0.03

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.445	0.308
S2	0.000	-1.445	0.308
S3	-1.445	0.000	-0.308
S4	1.445	0.000	-0.308

	S1	S2	S3	S4
S1		2.8899	2.1341	2.1341
S2	2.8899		2.1341	2.1341
S3	2.1341	2.1341		2.8899
S4	2.1341	2.1341	2.8899

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

using model chemistry: MP3=FULL/6-31G*

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	-1590.557465
Energy at 298.15K
HF Energy	-1589.950127
Nuclear repulsion energy	328.665173

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	674	632	0.13
2	A₁	368	346	6.78
3	A₁	138	130	0.22
4	A₂	197	185	0.00
5	B₂	782	734	230.83
6	B₂	332	311	1.32

Atom	y (Å)	z (Å)
S1	1.068	0.921
S2	-1.068	0.921
S3	1.629	-0.921
S4	-1.629	-0.921

	S1	S2	S3	S4
S1		2.1352	1.9261	3.2657
S2	2.1352		3.2657	1.9261
S3	1.9261	3.2657		3.2573
S4	3.2657	1.9261	3.2573

	hartrees
Energy at 0K	-1590.551669
Energy at 298.15K
HF Energy	-1589.922911
Nuclear repulsion energy	330.173166

Atom	y (Å)	z (Å)
S1	0.948	1.309
S2	0.948	-1.309
S3	-0.948	1.309
S4	-0.948	-1.309

	S1	S2	S3	S4
S1		2.6179	1.8965	3.2326
S2	2.6179		3.2326	1.8965
S3	1.8965	3.2326		2.6179
S4	3.2326	1.8965	2.6179

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.383		S1	S3	S4	47.383
S2	S1	S3	47.383		S2	S4	S3	47.383

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	106.934		S1	S3	S4	73.066
S2	S1	S3	106.934		S2	S4	S3	73.066

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	778	730	0.00
2	A_g	280	263	0.00
3	A_u	230	216	0.00
4	B_1u	3036	2849	2781796.00
5	B_2u	90i	84i	14.74
6	B_3g	328	308	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: MP3=FULL/6-31G*

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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