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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	-1591.547972
Energy at 298.15K
HF Energy	-1590.127717
Nuclear repulsion energy	350.471142

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	515	515
2	A₁	209	209
3	B₁	457	457
4	B₂	309	309
5	E	430	430
5	E	430	430

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.429	0.319
S2	0.000	-1.429	0.319
S3	-1.429	0.000	-0.319
S4	1.429	0.000	-0.319

	S1	S2	S3	S4
S1		2.8582	2.1194	2.1194
S2	2.8582		2.1194	2.1194
S3	2.1194	2.1194		2.8582
S4	2.1194	2.1194	2.8582

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

using model chemistry: CCSD(T)=FULL/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-1591.574952
Energy at 298.15K
HF Energy	-1590.100060
Nuclear repulsion energy	332.214474

Atom	y (Å)	z (Å)
S1	1.073	0.923
S2	-1.073	0.923
S3	1.568	-0.923
S4	-1.568	-0.923

	S1	S2	S3	S4
S1		2.1456	1.9110	3.2216
S2	2.1456		3.2216	1.9110
S3	1.9110	3.2216		3.1351
S4	3.2216	1.9110	3.1351

	hartrees
Energy at 0K	-1591.571587
Energy at 298.15K
HF Energy	-1590.067801
Nuclear repulsion energy	333.462608

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	712	712
2	A_g	270	270
3	A_u	232	232
4	B_1u	109	109
5	B_2u	116i	116i
6	B_3g	298	298

Atom	y (Å)	z (Å)
S1	0.949	1.281
S2	0.949	-1.281
S3	-0.949	1.281
S4	-0.949	-1.281

	S1	S2	S3	S4
S1		2.5624	1.8978	3.1887
S2	2.5624		3.1887	1.8978
S3	1.8978	3.1887		2.5624
S4	3.1887	1.8978	2.5624

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.601		S1	S3	S4	47.601
S2	S1	S3	47.601		S2	S4	S3	47.601

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	105.005		S1	S3	S4	74.995
S2	S1	S3	105.005		S2	S4	S3	74.995

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/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)