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	hartrees
Energy at 0K	-516.370328
Energy at 298.15K
HF Energy	-515.795546
Nuclear repulsion energy	168.614796

Atom	x (Å)	y (Å)	z (Å)
C1	1.720	-1.325	0.000
H2	1.865	-2.418	0.000
H3	2.216	-0.911	0.893
H4	2.216	-0.911	-0.893
C5	0.230	-0.987	0.000
H6	-0.264	-1.411	-0.893
H7	-0.264	-1.411	0.893
S8	0.000	0.822	0.000
C9	-1.816	0.855	0.000
H10	-2.221	0.365	-0.901
H11	-2.221	0.365	0.901
H12	-2.128	1.911	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.1024	1.1022	1.1022	1.5283	2.1771	2.1771	2.7512	4.1539	4.3818	4.3818	5.0277
H2	1.1024		1.7865	1.7865	2.1731	2.5185	2.5185	3.7385	4.9255	5.0251	5.0251	5.8891
H3	1.1022	1.7865		1.7855	2.1794	3.0967	2.5298	2.9516	4.4915	4.9533	4.6172	5.2565
H4	1.1022	1.7865	1.7855		2.1794	2.5298	3.0967	2.9516	4.4915	4.6172	4.9533	5.2565
C5	1.5283	2.1731	2.1794	2.1794		1.1049	1.1049	1.8236	2.7526	2.9402	2.9402	3.7356
H6	2.1771	2.5185	3.0967	2.5298	1.1049		1.7865	2.4195	2.8882	2.6430	3.1943	3.9125
H7	2.1771	2.5185	2.5298	3.0967	1.1049	1.7865		2.4195	2.8882	3.1943	2.6430	3.9125
S8	2.7512	3.7385	2.9516	2.9516	1.8236	2.4195	2.4195		1.8163	2.4401	2.4401	2.3903
C9	4.1539	4.9255	4.4915	4.4915	2.7526	2.8882	2.8882	1.8163		1.1025	1.1025	1.1010
H10	4.3818	5.0251	4.9533	4.6172	2.9402	2.6430	3.1943	2.4401	1.1025		1.8012	1.7916
H11	4.3818	5.0251	4.6172	4.9533	2.9402	3.1943	2.6430	2.4401	1.1025	1.8012		1.7916
H12	5.0277	5.8891	5.2565	5.2565	3.7356	3.9125	3.9125	2.3903	1.1010	1.7916	1.7916

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.513	C1	C5	H7	110.513
C1	C5	S8	110.013	H2	C1	H3	108.260
H2	C1	H4	108.260	H2	C1	C5	110.338
H3	C1	H4	108.185	H3	C1	C5	110.853
H4	C1	C5	110.853	C5	S8	C9	98.265
H6	C5	H7	107.883	H6	C5	S8	108.933
H7	C5	S8	108.933	S8	C9	H10	111.070
S8	C9	H11	111.070	S8	C9	H12	107.496
H10	C9	H11	109.543	H10	C9	H12	108.793
H11	C9	H12	108.793

All results from a given calculation for CH₃SCH₂CH₃ (Ethane, (methylthio)-)

using model chemistry: MP2/cc-pVDZ

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 CH3SCH2CH3 (Ethane, (methylthio)-)

using model chemistry: MP2/cc-pVDZ

States and conformations

All results from a given calculation for CH₃SCH₂CH₃ (Ethane, (methylthio)-)