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	hartrees
Energy at 0K	-476.167536
Energy at 298.15K
HF Energy	-475.612069
Nuclear repulsion energy	101.115180

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.866
C2	0.000	0.741	-0.798
C3	0.000	-0.741	-0.798
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		1.8220	1.8220	2.4798	2.4798	2.4798	2.4798
C2	1.8220		1.4828	1.0809	1.0809	2.2075	2.2075
C3	1.8220	1.4828		2.2075	2.2075	1.0809	1.0809
H4	2.4798	1.0809	2.2075		1.8287	3.0963	2.4985
H5	2.4798	1.0809	2.2075	1.8287		2.4985	3.0963
H6	2.4798	2.2075	1.0809	3.0963	2.4985		1.8287
H7	2.4798	2.2075	1.0809	2.4985	3.0963	1.8287

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.990	S1	C2	H4	114.943
S1	C2	H5	114.943	S1	C3	C2	65.990
S1	C3	H6	114.943	S1	C3	H7	114.943
C2	S1	C3	48.020	C2	C3	H6	118.024
C2	C3	H7	118.024	C3	C2	H4	118.024
C3	C2	H5	118.024	H4	C2	H5	115.538
H6	C3	H7	115.538

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: QCISD/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: QCISD/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)