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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	-1591.010434
Energy at 298.15K
HF Energy	-1590.148137
Nuclear repulsion energy	350.190344

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	534	498	0.00
2	A₁	201	187	0.00
3	B₁	490	457	0.00
4	B₂	317	295	0.00
5	E	461	430	0.02
5	E	461	430	0.02

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.433	0.309
S2	0.000	-1.433	0.309
S3	-1.433	0.000	-0.309
S4	1.433	0.000	-0.309

	S1	S2	S3	S4
S1		2.8668	2.1193	2.1193
S2	2.8668		2.1193	2.1193
S3	2.1193	2.1193		2.8668
S4	2.1193	2.1193	2.8668

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

using model chemistry: MP3=FULL/cc-pVTZ

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	-1591.020317
Energy at 298.15K
HF Energy	-1590.121568
Nuclear repulsion energy	332.514066

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	692	646	3.26
2	A₁	421	393	6.21
3	A₁	141	131	0.16
4	A₂	208	194	0.00
5	B₂	756	705	19.33
6	B₂	341	318	2.25

Atom	y (Å)	z (Å)
S1	1.045	0.915
S2	-1.045	0.915
S3	1.608	-0.915
S4	-1.608	-0.915

	S1	S2	S3	S4
S1		2.0890	1.9153	3.2227
S2	2.0890		3.2227	1.9153
S3	1.9153	3.2227		3.2155
S4	3.2227	1.9153	3.2155

	hartrees
Energy at 0K	-1591.008882
Energy at 298.15K
HF Energy	-1590.087907
Nuclear repulsion energy	336.489387

Atom	y (Å)	z (Å)
S1	0.942	1.267
S2	0.942	-1.267
S3	-0.942	1.267
S4	-0.942	-1.267

	S1	S2	S3	S4
S1		2.5339	1.8846	3.1579
S2	2.5339		3.1579	1.8846
S3	1.8846	3.1579		2.5339
S4	3.1579	1.8846	2.5339

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.441		S1	S3	S4	47.441
S2	S1	S3	47.441		S2	S4	S3	47.441

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	107.102		S1	S3	S4	72.898
S2	S1	S3	107.102		S2	S4	S3	72.898

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	790	737	0.00
2	A_g	304	283	0.00
3	A_u	248	231	0.00
4	B_1u	1082	1009	7945.44
5	B_2u	199i	186i	19.72
6	B_3g	347	324	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/cc-pVTZ

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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