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	hartrees
Energy at 0K	-476.195528
Energy at 298.15K
HF Energy	-475.620345
Nuclear repulsion energy	101.522115

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.861
C2	0.000	0.740	-0.793
C3	0.000	-0.740	-0.793
H4	-0.912	1.247	-1.068
H5	0.912	1.247	-1.068
H6	0.912	-1.247	-1.068
H7	-0.912	-1.247	-1.068

	S1	C2	C3	H4	H5	H6	H7
S1		1.8120	1.8120	2.4719	2.4719	2.4719	2.4719
C2	1.8120		1.4800	1.0794	1.0794	2.2035	2.2035
C3	1.8120	1.4800		2.2035	2.2035	1.0794	1.0794
H4	2.4719	1.0794	2.2035		1.8247	3.0899	2.4935
H5	2.4719	1.0794	2.2035	1.8247		2.4935	3.0899
H6	2.4719	2.2035	1.0794	3.0899	2.4935		1.8247
H7	2.4719	2.2035	1.0794	2.4935	3.0899	1.8247

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.896	S1	C2	H4	115.139
S1	C2	H5	115.139	S1	C3	C2	65.896
S1	C3	H6	115.139	S1	C3	H7	115.139
C2	S1	C3	48.208	C2	C3	H6	118.001
C2	C3	H7	118.001	C3	C2	H4	118.001
C3	C2	H5	118.001	H4	C2	H5	115.390
H6	C3	H7	115.390

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: CCSD/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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All results from a given calculation for C2H4S (Thiirane)

using model chemistry: CCSD/cc-pVQZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)