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	hartrees
Energy at 0K	-476.166782
Energy at 298.15K
HF Energy	-475.612095
Nuclear repulsion energy	101.156460

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.866
C2	0.000	0.741	-0.797
C3	0.000	-0.741	-0.797
H4	-0.914	1.249	-1.071
H5	0.914	1.249	-1.071
H6	0.914	-1.249	-1.071
H7	-0.914	-1.249	-1.071

	S1	C2	C3	H4	H5	H6	H7
S1		1.8210	1.8210	2.4789	2.4789	2.4789	2.4789
C2	1.8210		1.4827	1.0807	1.0807	2.2071	2.2071
C3	1.8210	1.4827		2.2071	2.2071	1.0807	1.0807
H4	2.4789	1.0807	2.2071		1.8284	3.0955	2.4978
H5	2.4789	1.0807	2.2071	1.8284		2.4978	3.0955
H6	2.4789	2.2071	1.0807	3.0955	2.4978		1.8284
H7	2.4789	2.2071	1.0807	2.4978	3.0955	1.8284

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.977	S1	C2	H4	114.960
S1	C2	H5	114.960	S1	C3	C2	65.977
S1	C3	H6	114.960	S1	C3	H7	114.960
C2	S1	C3	48.046	C2	C3	H6	118.013
C2	C3	H7	118.013	C3	C2	H4	118.013
C3	C2	H5	118.013	H4	C2	H5	115.540
H6	C3	H7	115.540

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: CCSD/daug-cc-pVTZ

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/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)