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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	-1590.668490
Energy at 298.15K
HF Energy	-1590.081158
Nuclear repulsion energy	344.296176

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	491	473
2	A₁	195	188
3	B₁	432	416
4	B₂	304	293
5	E	413	397
5	E	413	397

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.455	0.323
S2	0.000	-1.455	0.323
S3	-1.455	0.000	-0.323
S4	1.455	0.000	-0.323

	S1	S2	S3	S4
S1		2.9107	2.1570	2.1570
S2	2.9107		2.1570	2.1570
S3	2.1570	2.1570		2.9107
S4	2.1570	2.1570	2.9107

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

using model chemistry: QCISD(T)/TZVP

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	-1590.695940
Energy at 298.15K
HF Energy	-1590.036934
Nuclear repulsion energy	324.167829

Atom	y (Å)	z (Å)
S1	1.135	0.948
S2	-1.135	0.948
S3	1.570	-0.948
S4	-1.570	-0.948

	S1	S2	S3	S4
S1		2.2700	1.9445	3.3030
S2	2.2700		3.3030	1.9445
S3	1.9445	3.3030		3.1405
S4	3.3030	1.9445	3.1405

	hartrees
Energy at 0K	-1590.693861
Energy at 298.15K
HF Energy	-1590.015491
Nuclear repulsion energy	325.920527

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	697	672
2	A_g	249	240
3	A_u	214	206
4	B_1u	237	228
5	B_2u	114i	110i
6	B_3g	297	286

Atom	y (Å)	z (Å)
S1	0.965	1.319
S2	0.965	-1.319
S3	-0.965	1.319
S4	-0.965	-1.319

	S1	S2	S3	S4
S1		2.6374	1.9310	3.2688
S2	2.6374		3.2688	1.9310
S3	1.9310	3.2688		2.6374
S4	3.2688	1.9310	2.6374

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.568		S1	S3	S4	47.568
S2	S1	S3	47.568		S2	S4	S3	47.568

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	102.934		S1	S3	S4	77.066
S2	S1	S3	102.934		S2	S4	S3	77.066

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: QCISD(T)/TZVP

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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