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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	-1592.200982
Energy at 298.15K
HF Energy	-1590.156209
Nuclear repulsion energy	351.904628

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.426	0.309
S2	0.000	-1.426	0.309
S3	-1.426	0.000	-0.309
S4	1.426	0.000	-0.309

	S1	S2	S3	S4
S1		2.8522	2.1092	2.1092
S2	2.8522		2.1092	2.1092
S3	2.1092	2.1092		2.8522
S4	2.1092	2.1092	2.8522

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.457		S1	S3	S4	47.457
S2	S1	S3	47.457		S2	S4	S3	47.457

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

using model chemistry: CCSD=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	-1592.207911
Energy at 298.15K
HF Energy	-1590.133762
Nuclear repulsion energy	335.038459

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	699	699	7.23
2	A₁	449	449	5.38
3	A₁	130	130	0.20
4	A₂	218	218
5	B₂	668	668	138.34
6	B₂	345	345	0.38

Atom	y (Å)	z (Å)
S1	1.026	0.907
S2	-1.026	0.907
S3	1.610	-0.907
S4	-1.610	-0.907

	S1	S2	S3	S4
S1		2.0518	1.9048	3.1990
S2	2.0518		3.1990	1.9048
S3	1.9048	3.1990		3.2194
S4	3.1990	1.9048	3.2194

	hartrees
Energy at 0K	-1592.196522
Energy at 298.15K
HF Energy	-1590.097281
Nuclear repulsion energy	339.446103

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	763	763	0.00
2	A_g	316	316	0.00
3	A_u	260	260	0.00
4	B_1u	697	697	151.79
5	B_2u	209i	209i	21.97
6	B_3g	351	351	0.00

Atom	y (Å)	z (Å)
S1	0.940	1.247
S2	0.940	-1.247
S3	-0.940	1.247
S4	-0.940	-1.247

	S1	S2	S3	S4
S1		2.4938	1.8807	3.1235
S2	2.4938		3.1235	1.8807
S3	1.8807	3.1235		2.4938
S4	3.1235	1.8807	2.4938

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

using model chemistry: CCSD=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)