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	hartrees
Energy at 0K	-476.349044
Energy at 298.15K
HF Energy	-475.620657
Nuclear repulsion energy	101.392270

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.863
C2	0.000	0.740	-0.795
C3	0.000	-0.740	-0.795
H4	-0.914	1.246	-1.068
H5	0.914	1.246	-1.068
H6	0.914	-1.246	-1.068
H7	-0.914	-1.246	-1.068

	S1	C2	C3	H4	H5	H6	H7
S1		1.8160	1.8160	2.4733	2.4733	2.4733	2.4733
C2	1.8160		1.4798	1.0795	1.0795	2.2030	2.2030
C3	1.8160	1.4798		2.2030	2.2030	1.0795	1.0795
H4	2.4733	1.0795	2.2030		1.8270	3.0903	2.4924
H5	2.4733	1.0795	2.2030	1.8270		2.4924	3.0903
H6	2.4733	2.2030	1.0795	3.0903	2.4924		1.8270
H7	2.4733	2.2030	1.0795	2.4924	3.0903	1.8270

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.956	S1	C2	H4	114.959
S1	C2	H5	114.959	S1	C3	C2	65.956
S1	C3	H6	114.959	S1	C3	H7	114.959
C2	S1	C3	48.087	C2	C3	H6	117.970
C2	C3	H7	117.970	C3	C2	H4	117.970
C3	C2	H5	117.970	H4	C2	H5	115.609
H6	C3	H7	115.609

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: QCISD(T)=FULL/aug-cc-pVQZ

States and conformations

	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
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All results from a given calculation for C2H4S (Thiirane)

using model chemistry: QCISD(T)=FULL/aug-cc-pVQZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)