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	hartrees
Energy at 0K	-515.406149
Energy at 298.15K
HF Energy	-514.663797
Nuclear repulsion energy	160.147119

Atom	x (Å)	y (Å)	z (Å)
C1	-1.770	-0.302	-0.178
C2	-0.513	0.166	0.509
C3	0.370	1.151	-0.155
S4	1.084	-0.527	-0.055
H5	-1.610	-0.366	-1.255
H6	-2.069	-1.287	0.182
H7	-2.587	0.397	0.016
H8	-0.571	0.239	1.589
H9	0.100	1.469	-1.154
H10	0.869	1.895	0.451

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5071	2.5873	2.8652	1.0905	1.0901	1.0933	2.2031	2.7539	3.4914
C2	1.5071		1.4809	1.8300	2.1449	2.1535	2.1444	1.0833	2.1998	2.2148
C3	2.5873	1.4809		1.8265	2.7271	3.4653	3.0567	2.1809	1.0824	1.0813
S4	2.8652	1.8300	1.8265		2.9539	3.2518	3.7862	2.4550	2.4813	2.4839
H5	1.0905	2.1449	2.7271	2.9539		1.7674	1.7754	3.0879	2.5104	3.7648
H6	1.0901	2.1535	3.4653	3.2518	1.7674		1.7699	2.5598	3.7524	4.3394
H7	1.0933	2.1444	3.0567	3.7862	1.7754	1.7699		2.5622	3.1200	3.7918
H8	2.2031	1.0833	2.1809	2.4550	3.0879	2.5598	2.5622		3.0790	2.4716
H9	2.7539	2.1998	1.0824	2.4813	2.5104	3.7524	3.1200	3.0790		1.8299
H10	3.4914	2.2148	1.0813	2.4839	3.7648	4.3394	3.7918	2.4716	1.8299

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.969	C1	C2	S4	117.995
C1	C2	H8	115.559	C2	C1	H5	110.297
C2	C1	H6	111.000	C2	C1	H7	110.091
C2	C3	S4	66.235	C2	C3	H9	117.384
C2	C3	H10	118.810	C2	S4	C3	47.782
C3	C2	S4	65.983	C3	C2	H8	115.666
S4	C2	H8	112.302	S4	C3	H9	114.656
S4	C3	H10	114.927	H5	C1	H6	108.291
H5	C1	H7	108.782	H6	C1	H7	108.314
H9	C3	H10	115.505

All results from a given calculation for C₃H₆S (Thiirane, methyl-)

using model chemistry: QCISD/aug-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 C3H6S (Thiirane, methyl-)

using model chemistry: QCISD/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₆S (Thiirane, methyl-)