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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	-1590.933034
Energy at 298.15K
HF Energy	-1590.149811
Nuclear repulsion energy	348.008350

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	511	496
2	A₁	202	196
3	B₁	453	439
4	B₂	303	294
5	E	428	415
5	E	428	415

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.440	0.320
S2	0.000	-1.440	0.320
S3	-1.440	0.000	-0.320
S4	1.440	0.000	-0.320

	S1	S2	S3	S4
S1		2.8793	2.1342	2.1342
S2	2.8793		2.1342	2.1342
S3	2.1342	2.1342		2.8793
S4	2.1342	2.1342	2.8793

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

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

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	-1590.956399
Energy at 298.15K
HF Energy	-1590.114849
Nuclear repulsion energy	330.327950

Atom	y (Å)	z (Å)
S1	1.096	0.936
S2	-1.096	0.936
S3	1.541	-0.936
S4	-1.541	-0.936

	S1	S2	S3	S4
S1		2.1920	1.9241	3.2340
S2	2.1920		3.2340	1.9241
S3	1.9241	3.2340		3.0825
S4	3.2340	1.9241	3.0825

	hartrees
Energy at 0K	-1590.954339
Energy at 298.15K
HF Energy	-1590.086566
Nuclear repulsion energy	331.573367

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	658	638
2	A_g	268	260
3	A_u	230	223
4	B_1u	618i	599i
5	B_2u	93i	91i
6	B_3g	204	197

Atom	y (Å)	z (Å)
S1	0.956	1.286
S2	0.956	-1.286
S3	-0.956	1.286
S4	-0.956	-1.286

	S1	S2	S3	S4
S1		2.5718	1.9122	3.2048
S2	2.5718		3.2048	1.9122
S3	1.9122	3.2048		2.5718
S4	3.2048	1.9122	2.5718

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.580		S1	S3	S4	47.580
S2	S1	S3	47.580		S2	S4	S3	47.580

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	103.380		S1	S3	S4	76.620
S2	S1	S3	103.380		S2	S4	S3	76.620

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-pVTZ

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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