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State	Conformation	minimum conformation	conformer description	state description
1	1	no	D2D	¹A₁
1	2	no	C2V	¹A₁
1	3	yes	D2H	¹A_G

	hartrees
Energy at 0K	-1590.931054
Energy at 298.15K
HF Energy	-1590.155249
Nuclear repulsion energy	349.928920

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	518	518
2	A₁	206	206
3	B₁	462	462
4	B₂	300	300
5	E	432	432
5	E	432	432

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.431	0.320
S2	0.000	-1.431	0.320
S3	-1.431	0.000	-0.320
S4	1.431	0.000	-0.320

	S1	S2	S3	S4
S1		2.8625	2.1227	2.1227
S2	2.8625		2.1227	2.1227
S3	2.1227	2.1227		2.8625
S4	2.1227	2.1227	2.8625

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

using model chemistry: MP4/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	-1590.980841
Energy at 298.15K
HF Energy	-1590.086071
Nuclear repulsion energy	327.387467

Atom	y (Å)	z (Å)
S1	1.304	0.966
S2	-1.304	0.966
S3	1.307	-0.966
S4	-1.307	-0.966

	S1	S2	S3	S4
S1		2.6083	1.9326	3.2484
S2	2.6083		3.2484	1.9326
S3	1.9326	3.2484		2.6135
S4	3.2484	1.9326	2.6135

	hartrees
Energy at 0K	-1590.980842
Energy at 298.15K
HF Energy	-1590.085977
Nuclear repulsion energy	327.288480

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	324	324
2	A_g	1014i	1014i
3	A_u	219	219
4	B_1u	2241	2241
5	B_2u	199	199
6	B_3g	380i	380i

Atom	y (Å)	z (Å)
S1	0.966	1.306
S2	0.966	-1.306
S3	-0.966	1.306
S4	-0.966	-1.306

	S1	S2	S3	S4
S1		2.6122	1.9326	3.2494
S2	2.6122		3.2494	1.9326
S3	1.9326	3.2494		2.6122
S4	3.2494	1.9326	2.6122

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.604		S1	S3	S4	47.604
S2	S1	S3	47.604		S2	S4	S3	47.604

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	90.077		S1	S3	S4	89.923
S2	S1	S3	90.077		S2	S4	S3	89.923

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: MP4/cc-pCVTZ

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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