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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	-1592.256334
Energy at 298.15K
HF Energy	-1590.155470
Nuclear repulsion energy	350.208301

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.431	0.317
S2	0.000	-1.431	0.317
S3	-1.431	0.000	-0.317
S4	1.431	0.000	-0.317

	S1	S2	S3	S4
S1		2.8620	2.1206	2.1206
S2	2.8620		2.1206	2.1206
S3	2.1206	2.1206		2.8620
S4	2.1206	2.1206	2.8620

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.560		S1	S3	S4	47.560
S2	S1	S3	47.560		S2	S4	S3	47.560

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

using model chemistry: QCISD(T)=FULL/cc-pCVTZ

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	-1592.281165
Energy at 298.15K
HF Energy	-1590.124579
Nuclear repulsion energy	332.143469

Atom	y (Å)	z (Å)
S1	1.079	0.927
S2	-1.079	0.927
S3	1.554	-0.927
S4	-1.554	-0.927

	S1	S2	S3	S4
S1		2.1576	1.9134	3.2197
S2	2.1576		3.2197	1.9134
S3	1.9134	3.2197		3.1076
S4	3.2197	1.9134	3.1076

	hartrees
Energy at 0K	-1592.277377
Energy at 298.15K
HF Energy	-1590.094228
Nuclear repulsion energy	334.266510

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	719	719
2	A_g	281	281
3	A_u	236	236
4	B_1u	327	327
5	B_2u	143i	143i
6	B_3g	317	317

Atom	y (Å)	z (Å)
S1	0.949	1.274
S2	0.949	-1.274
S3	-0.949	1.274
S4	-0.949	-1.274

	S1	S2	S3	S4
S1		2.5489	1.8983	3.1781
S2	2.5489		3.1781	1.8983
S3	1.8983	3.1781		2.5489
S4	3.1781	1.8983	2.5489

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

using model chemistry: QCISD(T)=FULL/cc-pCVTZ

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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