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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	-1592.272498
Energy at 298.15K
HF Energy	-1592.272498
Nuclear repulsion energy	353.670711

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	544	544
2	A₁	210	210
3	B₁	484	484
4	B₂	302	302
5	E	456	456
5	E	456	456

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.417	0.313
S2	0.000	-1.417	0.313
S3	-1.417	0.000	-0.313
S4	1.417	0.000	-0.313

	S1	S2	S3	S4
S1		2.8345	2.0996	2.0996
S2	2.8345		2.0996	2.0996
S3	2.0996	2.0996		2.8345
S4	2.0996	2.0996	2.8345

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

using model chemistry: PBE1PBE/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	-1592.295592
Energy at 298.15K
HF Energy	-1592.295592
Nuclear repulsion energy	335.337953

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	711	711	7.56
2	A₁	421	421	4.79
3	A₁	117	117	0.28
4	A₂	223	223	0.00
5	B₂	680	680	122.28
6	B₂	346	346	0.22

Atom	y (Å)	z (Å)
S1	1.037	0.908
S2	-1.037	0.908
S3	1.593	-0.908
S4	-1.593	-0.908

	S1	S2	S3	S4
S1		2.0744	1.8983	3.1957
S2	2.0744		3.1957	1.8983
S3	1.8983	3.1957		3.1859
S4	3.1957	1.8983	3.1859

	hartrees
Energy at 0K	-1592.288265
Energy at 298.15K
HF Energy	-1592.288265
Nuclear repulsion energy	340.076061

Atom	y (Å)	z (Å)
S1	0.940	1.243
S2	0.940	-1.243
S3	-0.940	1.243
S4	-0.940	-1.243

	S1	S2	S3	S4
S1		2.4857	1.8798	3.1164
S2	2.4857		3.1164	1.8798
S3	1.8798	3.1164		2.4857
S4	3.1164	1.8798	2.4857

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.547		S1	S3	S4	47.547
S2	S1	S3	47.547		S2	S4	S3	47.547

<r²>	166.266
(<r²>)^1/2	12.894

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	107.023		S1	S3	S4	72.977
S2	S1	S3	107.023		S2	S4	S3	72.977

Number	Element	Mulliken
1	S	0.137
2	S	0.137
3	S	-0.137
4	S	-0.137

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

using model chemistry: PBE1PBE/cc-pCVTZ

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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