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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	-1590.846256
Energy at 298.15K
HF Energy	-1590.128179
Nuclear repulsion energy	351.249792

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	530	505	0.00
2	A₁	208	199	0.00
3	B₁	477	455	0.00
4	B₂	320	305	0.00
5	E	451	430	0.05
5	E	451	430	0.05

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.428	0.312
S2	0.000	-1.428	0.312
S3	-1.428	0.000	-0.312
S4	1.428	0.000	-0.312

	S1	S2	S3	S4
S1		2.8557	2.1136	2.1136
S2	2.8557		2.1136	2.1136
S3	2.1136	2.1136		2.8557
S4	2.1136	2.1136	2.8557

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

using model chemistry: QCISD/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	-1590.858655
Energy at 298.15K
HF Energy	-1590.107415
Nuclear repulsion energy	333.830473

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	692	660	7.53
2	A₁	439	419	4.58
3	A₁	129	123	0.13
4	A₂	214	204	0.00
5	B₂	624	595	266.45
6	B₂	340	324	0.13

Atom	y (Å)	z (Å)
S1	1.029	0.908
S2	-1.029	0.908
S3	1.621	-0.908
S4	-1.621	-0.908

	S1	S2	S3	S4
S1		2.0578	1.9098	3.2123
S2	2.0578		3.2123	1.9098
S3	1.9098	3.2123		3.2420
S4	3.2123	1.9098	3.2420

	hartrees
Energy at 0K	-1590.845252
Energy at 298.15K
HF Energy	-1590.070667
Nuclear repulsion energy	337.856391

Atom	y (Å)	z (Å)
S1	0.942	1.257
S2	0.942	-1.257
S3	-0.942	1.257
S4	-0.942	-1.257

	S1	S2	S3	S4
S1		2.5133	1.8841	3.1411
S2	2.5133		3.1411	1.8841
S3	1.8841	3.1411		2.5133
S4	3.1411	1.8841	2.5133

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.503		S1	S3	S4	47.503
S2	S1	S3	47.503		S2	S4	S3	47.503

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	108.060		S1	S3	S4	71.940
S2	S1	S3	108.060		S2	S4	S3	71.940

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	758	723	0.00
2	A_g	304	290	0.00
3	A_u	252	241	0.00
4	B_1u	503	480	1754.25
5	B_2u	247i	236i	19.72
6	B_3g	346	330	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: QCISD/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)