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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	-1590.887856
Energy at 298.15K
HF Energy	-1590.127480
Nuclear repulsion energy	349.836796

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	513	506
2	A₁	208	205
3	B₁	454	448
4	B₂	308	304
5	E	427	422
5	E	427	422

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.432	0.319
S2	0.000	-1.432	0.319
S3	-1.432	0.000	-0.319
S4	1.432	0.000	-0.319

	S1	S2	S3	S4
S1		2.8639	2.1231	2.1231
S2	2.8639		2.1231	2.1231
S3	2.1231	2.1231		2.8639
S4	2.1231	2.1231	2.8639

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

using model chemistry: CCSD(T)/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	-1590.915165
Energy at 298.15K
HF Energy	-1590.099285
Nuclear repulsion energy	331.397941

Atom	y (Å)	z (Å)
S1	1.077	0.924
S2	-1.077	0.924
S3	1.573	-0.924
S4	-1.573	-0.924

	S1	S2	S3	S4
S1		2.1533	1.9139	3.2305
S2	2.1533		3.2305	1.9139
S3	1.9139	3.2305		3.1454
S4	3.2305	1.9139	3.1454

	hartrees
Energy at 0K	-1590.911938
Energy at 298.15K
HF Energy	-1590.067081
Nuclear repulsion energy	332.603107

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	655	647
2	A_g	258	254
3	A_u	229	226
4	B_1u	689i	680i
5	B_2u	110i	108i
6	B_3g	172	170

Atom	y (Å)	z (Å)
S1	0.950	1.286
S2	0.950	-1.286
S3	-0.950	1.286
S4	-0.950	-1.286

	S1	S2	S3	S4
S1		2.5725	1.9005	3.1984
S2	2.5725		3.1984	1.9005
S3	1.9005	3.1984		2.5725
S4	3.1984	1.9005	2.5725

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.589		S1	S3	S4	47.589
S2	S1	S3	47.589		S2	S4	S3	47.589

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	105.022		S1	S3	S4	74.978
S2	S1	S3	105.022		S2	S4	S3	74.978

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)/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)