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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	-1590.887009
Energy at 298.15K
HF Energy	-1590.155874
Nuclear repulsion energy	350.565327

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	530	530	0.00
2	A₁	202	202	0.00
3	B₁	486	486	0.00
4	B₂	317	317	0.00
5	E	456	456	0.03
5	E	456	456	0.03

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.432	0.307
S2	0.000	-1.432	0.307
S3	-1.432	0.000	-0.307
S4	1.432	0.000	-0.307

	S1	S2	S3	S4
S1		2.8647	2.1168	2.1168
S2	2.8647		2.1168	2.1168
S3	2.1168	2.1168		2.8647
S4	2.1168	2.1168	2.8647

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

using model chemistry: MP3/cc-pCVTZ

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	-1590.899169
Energy at 298.15K
HF Energy	-1590.131990
Nuclear repulsion energy	333.020822

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	693	693	4.14
2	A₁	420	420	5.59
3	A₁	137	137	0.09
4	A₂	208	208	0.00
5	B₂	751	751	11.27
6	B₂	342	342	2.22

Atom	y (Å)	z (Å)
S1	1.040	0.909
S2	-1.040	0.909
S3	1.619	-0.909
S4	-1.619	-0.909

	S1	S2	S3	S4
S1		2.0803	1.9087	3.2214
S2	2.0803		3.2214	1.9087
S3	1.9087	3.2214		3.2373
S4	3.2214	1.9087	3.2373

	hartrees
Energy at 0K	-1590.887303
Energy at 298.15K
HF Energy	-1590.096490
Nuclear repulsion energy	336.903240

Atom	y (Å)	z (Å)
S1	0.939	1.268
S2	0.939	-1.268
S3	-0.939	1.268
S4	-0.939	-1.268

	S1	S2	S3	S4
S1		2.5356	1.8789	3.1559
S2	2.5356		3.1559	1.8789
S3	1.8789	3.1559		2.5356
S4	3.1559	1.8789	2.5356

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.417		S1	S3	S4	47.417
S2	S1	S3	47.417		S2	S4	S3	47.417

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	107.644		S1	S3	S4	72.356
S2	S1	S3	107.644		S2	S4	S3	72.356

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	788	788	0.00
2	A_g	302	302	0.00
3	A_u	248	248	0.00
4	B_1u	1121	1121	10356.77
5	B_2u	199i	199i	19.03
6	B_3g	346	346	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/cc-pCVTZ

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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