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	hartrees
Energy at 0K	-555.667609
Energy at 298.15K
HF Energy	-554.900729
Nuclear repulsion energy	224.900344

Atom	x (Å)	y (Å)	z (Å)
S1	1.377	-1.834	0.000
C2	-0.227	-0.981	0.000
C3	0.000	0.518	0.000
C4	-1.305	1.297	0.000
C5	-1.083	2.799	0.000
H6	0.913	-3.078	0.000
H7	-0.785	-1.275	0.878
H8	-0.785	-1.275	-0.878
H9	0.587	0.793	-0.870
H10	0.587	0.793	0.870
H11	-1.891	1.016	0.869
H12	-1.891	1.016	-0.869
H13	-2.023	3.336	0.000
H14	-0.524	3.109	0.875
H15	-0.524	3.109	-0.875

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8161	2.7252	4.1222	5.2455	1.3282	2.3993	2.3993	2.8775	2.8775	4.4214	4.4214	6.1875	5.3672	5.3672
C2	1.8161		1.5165	2.5205	3.8763	2.3867	1.0808	1.0808	2.1372	2.1372	2.7405	2.7405	4.6761	4.1932	4.1932
C3	2.7252	1.5165		1.5196	2.5252	3.7105	2.1452	2.1452	1.0851	1.0851	2.1394	2.1394	3.4689	2.7842	2.7842
C4	4.1222	2.5205	1.5196		1.5183	4.9052	2.7668	2.7668	2.1425	2.1425	1.0853	1.0853	2.1618	2.1581	2.1581
C5	5.2455	3.8763	2.5252	1.5183		6.2072	4.1782	4.1782	2.7518	2.7518	2.1421	2.1421	1.0823	1.0835	1.0835
H6	1.3282	2.3867	3.7105	4.9052	6.2072		2.6279	2.6279	3.9812	3.9812	5.0372	5.0372	7.0543	6.4118	6.4118
H7	2.3993	1.0808	2.1452	2.7668	4.1782	2.6279		1.7551	3.0355	2.4818	2.5432	3.0852	4.8542	4.3916	4.7283
H8	2.3993	1.0808	2.1452	2.7668	4.1782	2.6279	1.7551		2.4818	3.0355	3.0852	2.5432	4.8542	4.7283	4.3916
H9	2.8775	2.1372	1.0851	2.1425	2.7518	3.9812	3.0355	2.4818		1.7405	3.0354	2.4876	3.7467	3.1054	2.5687
H10	2.8775	2.1372	1.0851	2.1425	2.7518	3.9812	2.4818	3.0355	1.7405		2.4876	3.0354	3.7467	2.5687	3.1054
H11	4.4214	2.7405	2.1394	1.0853	2.1421	5.0372	2.5432	3.0852	3.0354	2.4876		1.7382	2.4816	2.5000	3.0481
H12	4.4214	2.7405	2.1394	1.0853	2.1421	5.0372	3.0852	2.5432	2.4876	3.0354	1.7382		2.4816	3.0481	2.5000
H13	6.1875	4.6761	3.4689	2.1618	1.0823	7.0543	4.8542	4.8542	3.7467	3.7467	2.4816	2.4816		1.7504	1.7504
H14	5.3672	4.1932	2.7842	2.1581	1.0835	6.4118	4.3916	4.7283	3.1054	2.5687	2.5000	3.0481	1.7504		1.7495
H15	5.3672	4.1932	2.7842	2.1581	1.0835	6.4118	4.7283	4.3916	2.5687	3.1054	3.0481	2.5000	1.7504	1.7495

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.386	S1	C2	H7	109.191
S1	C2	H8	109.191	C2	S1	H6	97.548
C2	C3	C4	112.231	C2	C3	H9	109.349
C2	C3	H10	109.349	C3	C2	H7	110.237
C3	C2	H8	110.237	C3	C4	C5	112.451
C3	C4	H11	109.299	C3	C4	H12	109.299
C4	C3	H9	109.554	C4	C3	H10	109.554
C4	C5	H13	111.356	C4	C5	H14	110.981
C4	C5	H15	110.981	C5	C4	H11	109.597
C5	C4	H12	109.597	H7	C2	H8	108.576
H9	C3	H10	106.645	H11	C4	H12	106.414
H13	C5	H14	107.843	H13	C5	H15	107.843
H14	C5	H15	107.678

All results from a given calculation for C₄H₉SH (1-Butanethiol)

using model chemistry: CISD/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 C4H9SH (1-Butanethiol)

using model chemistry: CISD/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₉SH (1-Butanethiol)