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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	-1591.041155
Energy at 298.15K
HF Energy	-1590.151491
Nuclear repulsion energy	351.592122

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	539	539	0.00
2	A₁	210	210	0.00
3	B₁	488	488	0.00
4	B₂	322	322	0.00
5	E	463	463	0.05
5	E	463	463	0.05

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.425	0.315
S2	0.000	-1.425	0.315
S3	-1.425	0.000	-0.315
S4	1.425	0.000	-0.315

	S1	S2	S3	S4
S1		2.8510	2.1121	2.1121
S2	2.8510		2.1121	2.1121
S3	2.1121	2.1121		2.8510
S4	2.1121	2.1121	2.8510

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

using model chemistry: CCSD=FULL/daug-cc-pVTZ

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	-1591.046638
Energy at 298.15K
HF Energy	-1590.126295
Nuclear repulsion energy	334.667048

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	698	698	6.74
2	A₁	448	448	5.22
3	A₁	139	139	0.29
4	A₂	218	218
5	B₂	668	668	134.82
6	B₂	343	343	0.24

Atom	y (Å)	z (Å)
S1	1.031	0.914
S2	-1.031	0.914
S3	1.592	-0.914
S4	-1.592	-0.914

	S1	S2	S3	S4
S1		2.0618	1.9123	3.1973
S2	2.0618		3.1973	1.9123
S3	1.9123	3.1973		3.1845
S4	3.1973	1.9123	3.1845

	hartrees
Energy at 0K	-1591.035501
Energy at 298.15K
HF Energy	-1590.091229
Nuclear repulsion energy	338.509724

Atom	y (Å)	z (Å)
S1	0.944	1.249
S2	0.944	-1.249
S3	-0.944	1.249
S4	-0.944	-1.249

	S1	S2	S3	S4
S1		2.4976	1.8881	3.1310
S2	2.4976		3.1310	1.8881
S3	1.8881	3.1310		2.4976
S4	3.1310	1.8881	2.4976

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.552		S1	S3	S4	47.552
S2	S1	S3	47.552		S2	S4	S3	47.552

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	107.071		S1	S3	S4	72.929
S2	S1	S3	107.071		S2	S4	S3	72.929

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	762	762	0.00
2	A_g	315	315	0.00
3	A_u	253	253	0.00
4	B_1u	697	697	151.34
5	B_2u	216i	216i	19.87
6	B_3g	347	347	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: CCSD=FULL/daug-cc-pVTZ

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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