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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	-1590.507092
Energy at 298.15K
HF Energy	-1589.981245
Nuclear repulsion energy	347.385201

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	503	468	0.00
2	A₁	204	190	0.00
3	B₁	459	427	0.00
4	B₂	334	310	0.13
5	E	432	402	0.05
5	E	432	402	0.05

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.445	0.310
S2	0.000	-1.445	0.310
S3	-1.445	0.000	-0.310
S4	1.445	0.000	-0.310

	S1	S2	S3	S4
S1		2.8907	2.1363	2.1363
S2	2.8907		2.1363	2.1363
S3	2.1363	2.1363		2.8907
S4	2.1363	2.1363	2.8907

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

using model chemistry: MP3/6-31+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	-1590.525698
Energy at 298.15K
HF Energy	-1589.952901
Nuclear repulsion energy	328.523437

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	669	623	0.37
2	A₁	367	341	7.02
3	A₁	139	129	0.25
4	A₂	187	174	0.00
5	B₂	781	727	256.76
6	B₂	329	306	1.20

Atom	y (Å)	z (Å)
S1	1.069	0.923
S2	-1.069	0.923
S3	1.625	-0.923
S4	-1.625	-0.923

	S1	S2	S3	S4
S1		2.1387	1.9279	3.2660
S2	2.1387		3.2660	1.9279
S3	1.9279	3.2660		3.2496
S4	3.2660	1.9279	3.2496

	hartrees
Energy at 0K	-1590.519979
Energy at 298.15K
HF Energy	-1589.925694
Nuclear repulsion energy	330.204563

Atom	y (Å)	z (Å)
S1	0.949	1.308
S2	0.949	-1.308
S3	-0.949	1.308
S4	-0.949	-1.308

	S1	S2	S3	S4
S1		2.6153	1.8979	3.2313
S2	2.6153		3.2313	1.8979
S3	1.8979	3.2313		2.6153
S4	3.2313	1.8979	2.6153

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.423		S1	S3	S4	47.423
S2	S1	S3	47.423		S2	S4	S3	47.423

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	106.745		S1	S3	S4	73.255
S2	S1	S3	106.745		S2	S4	S3	73.255

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	774	720	0.00
2	A_g	282	263	0.00
3	A_u	224	209	0.00
4	B_1u	3747	3486	6905296.00
5	B_2u	88i	82i	16.96
6	B_3g	326	303	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: MP3/6-31+G**

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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