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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	-1591.278606
Energy at 298.15K
HF Energy	-1590.156321
Nuclear repulsion energy	352.085211

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	538	538	0.00
2	A₁	204	204	0.00
3	B₁	494	494	0.00
4	B₂	319	319	0.00
5	E	464	464	0.04
5	E	464	464	0.04

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.426	0.308
S2	0.000	-1.426	0.308
S3	-1.426	0.000	-0.308
S4	1.426	0.000	-0.308

	S1	S2	S3	S4
S1		2.8513	2.1080	2.1080
S2	2.8513		2.1080	2.1080
S3	2.1080	2.1080		2.8513
S4	2.1080	2.1080	2.8513

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

using model chemistry: MP3=FULL/cc-pV(T+d)Z

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	-1591.290618
Energy at 298.15K
HF Energy	-1590.133147
Nuclear repulsion energy	334.194101

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	701	701	4.55
2	A₁	431	431	5.52
3	A₁	139	139	0.10
4	A₂	212	212	0.00
5	B₂	752	752	3.85
6	B₂	346	346	2.14

Atom	y (Å)	z (Å)
S1	1.035	0.907
S2	-1.035	0.907
S3	1.612	-0.907
S4	-1.612	-0.907

	S1	S2	S3	S4
S1		2.0692	1.9042	3.2091
S2	2.0692		3.2091	1.9042
S3	1.9042	3.2091		3.2245
S4	3.2091	1.9042	3.2245

	hartrees
Energy at 0K	-1591.278164
Energy at 298.15K
HF Energy	-1590.097509
Nuclear repulsion energy	338.168747

Atom	y (Å)	z (Å)
S1	0.937	1.261
S2	0.937	-1.261
S3	-0.937	1.261
S4	-0.937	-1.261

	S1	S2	S3	S4
S1		2.5219	1.8748	3.1424
S2	2.5219		3.1424	1.8748
S3	1.8748	3.1424		2.5219
S4	3.1424	1.8748	2.5219

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.444		S1	S3	S4	47.444
S2	S1	S3	47.444		S2	S4	S3	47.444

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	107.659		S1	S3	S4	72.341
S2	S1	S3	107.659		S2	S4	S3	72.341

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	795	795	0.00
2	A_g	303	303	0.00
3	A_u	252	252	0.00
4	B_1u	1008	1008	3777.12
5	B_2u	206i	206i	19.64
6	B_3g	352	352	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-pV(T+d)Z

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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