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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D2D	¹A₁
1	2	no	C2V	¹A₁
1	3	no	D2H	¹A_G

	hartrees
Energy at 0K	-1590.708721
Energy at 298.15K
HF Energy	-1590.128839
Nuclear repulsion energy	354.481385

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	564	521	0.00
2	A₁	213	197	0.00
3	B₁	522	482	0.00
4	B₂	340	314	0.00
5	E	494	456	0.20
5	E	494	456	0.20

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.417	0.301
S2	0.000	-1.417	0.301
S3	-1.417	0.000	-0.301
S4	1.417	0.000	-0.301

	S1	S2	S3	S4
S1		2.8348	2.0930	2.0930
S2	2.8348		2.0930	2.0930
S3	2.0930	2.0930		2.8348
S4	2.0930	2.0930	2.8348

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

using model chemistry: CID/6-311+G(3df,2p)

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	-1590.708208
Energy at 298.15K
HF Energy	-1590.110970
Nuclear repulsion energy	336.884329

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	728	673	14.63
2	A₁	522	483	2.16
3	A₁	135	124	0.00
4	A₂	225	208	0.00
5	B₂	693	641	163.99
6	B₂	360	333	0.79

Atom	y (Å)	z (Å)
S1	0.998	0.888
S2	-0.998	0.888
S3	1.653	-0.888
S4	-1.653	-0.888

	S1	S2	S3	S4
S1		1.9952	1.8935	3.1907
S2	1.9952		3.1907	1.8935
S3	1.8935	3.1907		3.3053
S4	3.1907	1.8935	3.3053

	hartrees
Energy at 0K	-1590.688379
Energy at 298.15K
HF Energy	-1590.072308
Nuclear repulsion energy	342.580878

Atom	y (Å)	z (Å)
S1	0.932	1.235
S2	0.932	-1.235
S3	-0.932	1.235
S4	-0.932	-1.235

	S1	S2	S3	S4
S1		2.4696	1.8645	3.0944
S2	2.4696		3.0944	1.8645
S3	1.8645	3.0944		2.4696
S4	3.0944	1.8645	2.4696

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.373		S1	S3	S4	47.373
S2	S1	S3	47.373		S2	S4	S3	47.373

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	110.239		S1	S3	S4	69.761
S2	S1	S3	110.239		S2	S4	S3	69.761

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: CID/6-311+G(3df,2p)

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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