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	hartrees
Energy at 0K	-476.312161
Energy at 298.15K
HF Energy	-475.620488
Nuclear repulsion energy	101.771165

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.860
C2	0.000	0.738	-0.791
C3	0.000	-0.738	-0.791
H4	-0.910	1.243	-1.066
H5	0.910	1.243	-1.066
H6	0.910	-1.243	-1.066
H7	-0.910	-1.243	-1.066

	S1	C2	C3	H4	H5	H6	H7
S1		1.8076	1.8076	2.4664	2.4664	2.4664	2.4664
C2	1.8076		1.4759	1.0769	1.0769	2.1977	2.1977
C3	1.8076	1.4759		2.1977	2.1977	1.0769	1.0769
H4	2.4664	1.0769	2.1977		1.8202	3.0816	2.4866
H5	2.4664	1.0769	2.1977	1.8202		2.4866	3.0816
H6	2.4664	2.1977	1.0769	3.0816	2.4866		1.8202
H7	2.4664	2.1977	1.0769	2.4866	3.0816	1.8202

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.904	S1	C2	H4	115.176
S1	C2	H5	115.176	S1	C3	C2	65.904
S1	C3	H6	115.176	S1	C3	H7	115.176
C2	S1	C3	48.191	C2	C3	H6	117.987
C2	C3	H7	117.987	C3	C2	H4	117.987
C3	C2	H5	117.987	H4	C2	H5	115.363
H6	C3	H7	115.363

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: CCSD=FULL/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=FULL/cc-pVQZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)