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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	-1590.702057
Energy at 298.15K
HF Energy	-1590.081338
Nuclear repulsion energy	341.582865

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	484	466
2	A₁	200	192
3	B₁	413	398
4	B₂	305	293
5	E	395	380
5	E	395	380

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.463	0.336
S2	0.000	-1.463	0.336
S3	-1.463	0.000	-0.336
S4	1.463	0.000	-0.336

	S1	S2	S3	S4
S1		2.9270	2.1761	2.1761
S2	2.9270		2.1761	2.1761
S3	2.1761	2.1761		2.9270
S4	2.1761	2.1761	2.9270

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

using model chemistry: CCSD(T)/aug-cc-pVDZ

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	-1590.731708
Energy at 298.15K
HF Energy	-1590.031163
Nuclear repulsion energy	324.391109

Atom	y (Å)	z (Å)
S1	1.451	0.965
S2	-1.451	0.965
S3	1.209	-0.965
S4	-1.209	-0.965

	S1	S2	S3	S4
S1		2.9014	1.9458	3.2864
S2	2.9014		3.2864	1.9458
S3	1.9458	3.2864		2.4175
S4	3.2864	1.9458	2.4175

	hartrees
Energy at 0K	-1590.731629
Energy at 298.15K
HF Energy	-1590.020860
Nuclear repulsion energy	324.307356

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	685	659
2	A_g	257	247
3	A_u	210	202
4	B_1u	550	529
5	B_2u	13	12
6	B_3g	296	285

Atom	y (Å)	z (Å)
S1	0.971	1.324
S2	0.971	-1.324
S3	-0.971	1.324
S4	-0.971	-1.324

	S1	S2	S3	S4
S1		2.6472	1.9428	3.2837
S2	2.6472		3.2837	1.9428
S3	1.9428	3.2837		2.6472
S4	3.2837	1.9428	2.6472

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.738		S1	S3	S4	47.738
S2	S1	S3	47.738		S2	S4	S3	47.738

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	82.858		S1	S3	S4	97.142
S2	S1	S3	82.858		S2	S4	S3	97.142

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)/aug-cc-pVDZ

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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