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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	-1591.090119
Energy at 298.15K
HF Energy	-1590.150900
Nuclear repulsion energy	350.027879

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	521	521
2	A₁	209	209
3	B₁	461	461
4	B₂	309	309
5	E	437	437
5	E	437	437

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.430	0.323
S2	0.000	-1.430	0.323
S3	-1.430	0.000	-0.323
S4	1.430	0.000	-0.323

	S1	S2	S3	S4
S1		2.8596	2.1227	2.1227
S2	2.8596		2.1227	2.1227
S3	2.1227	2.1227		2.8596
S4	2.1227	2.1227	2.8596

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

using model chemistry: CCSD(T)=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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-1591.112483
Energy at 298.15K
HF Energy	-1590.117700
Nuclear repulsion energy	332.086532

Atom	y (Å)	z (Å)
S1	1.083	0.932
S2	-1.083	0.932
S3	1.538	-0.932
S4	-1.538	-0.932

	S1	S2	S3	S4
S1		2.1659	1.9182	3.2156
S2	2.1659		3.2156	1.9182
S3	1.9182	3.2156		3.0753
S4	3.2156	1.9182	3.0753

	hartrees
Energy at 0K	-1591.109629
Energy at 298.15K
HF Energy	-1590.088312
Nuclear repulsion energy	333.309668

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	719	719
2	A_g	280	280
3	A_u	231	231
4	B_1u	452	452
5	B_2u	115i	115i
6	B_3g	315	315

Atom	y (Å)	z (Å)
S1	0.953	1.277
S2	0.953	-1.277
S3	-0.953	1.277
S4	-0.953	-1.277

	S1	S2	S3	S4
S1		2.5534	1.9057	3.1861
S2	2.5534		3.1861	1.9057
S3	1.9057	3.1861		2.5534
S4	3.1861	1.9057	2.5534

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.656		S1	S3	S4	47.656
S2	S1	S3	47.656		S2	S4	S3	47.656

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	103.712		S1	S3	S4	76.288
S2	S1	S3	103.712		S2	S4	S3	76.288

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(T)=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)