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	hartrees
Energy at 0K	-516.359508
Energy at 298.15K
HF Energy	-515.786438
Nuclear repulsion energy	163.347356

Atom	x (Å)	y (Å)	z (Å)
H1	2.934	-1.248	0.000
H2	2.627	0.248	0.884
H3	2.627	0.248	-0.884
C4	2.344	-0.329	0.000
H5	0.584	-1.230	0.879
H6	0.584	-1.230	-0.879
C7	0.850	-0.636	0.000
H8	0.241	1.228	0.885
H9	0.241	1.228	-0.885
C10	0.000	0.627	0.000
H11	-2.242	1.078	0.000
S12	-1.673	0.107	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7649	1.7649	1.0918	2.5095	2.5095	2.1718	3.7638	3.7638	3.4820	5.6744	4.8022
H2	1.7649		1.7673	1.0929	2.5222	3.0768	2.1723	2.5786	3.1271	2.7970	5.0169	4.3916
H3	1.7649	1.7673		1.0929	3.0768	2.5222	2.1723	3.1271	2.5786	2.7970	5.0169	4.3916
C4	1.0918	1.0929	1.0929		2.1641	2.1641	1.5251	2.7625	2.7625	2.5317	4.7968	4.0406
H5	2.5095	2.5222	3.0768	2.1641		1.7571	1.0936	2.4823	3.0452	2.1357	3.7525	2.7663
H6	2.5095	3.0768	2.5222	2.1641	1.7571		1.0936	3.0452	2.4823	2.1357	3.7525	2.7663
C7	2.1718	2.1723	2.1723	1.5251	1.0936	1.0936		2.1520	2.1520	1.5225	3.5353	2.6304
H8	3.7638	2.5786	3.1271	2.7625	2.4823	3.0452	2.1520		1.7708	1.0973	2.6405	2.3885
H9	3.7638	3.1271	2.5786	2.7625	3.0452	2.4823	2.1520	1.7708		1.0973	2.6405	2.3885
C10	3.4820	2.7970	2.7970	2.5317	2.1357	2.1357	1.5225	1.0973	1.0973		2.2865	1.7516
H11	5.6744	5.0169	5.0169	4.7968	3.7525	3.7525	3.5353	2.6405	2.6405	2.2865		1.1249
S12	4.8022	4.3916	4.3916	4.0406	2.7663	2.7663	2.6304	2.3885	2.3885	1.7516	1.1249

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.768	H1	C4	H3	107.768
H1	C4	C7	111.102	H2	C4	H3	107.898
H2	C4	C7	111.075	H3	C4	C7	111.075
C4	C7	H5	110.381	C4	C7	H6	110.381
C4	C7	C10	112.343	H5	C7	H6	106.903
H5	C7	C10	108.324	H6	C7	C10	108.324
C7	C10	H8	109.379	C7	C10	H9	109.379
C7	C10	S12	106.702	H8	C10	H9	107.582
H8	C10	S12	111.885	H9	C10	S12	111.885
C10	S12	H11	103.124

All results from a given calculation for C₃H₇SH (1-Propanethiol)

using model chemistry: MP2/6-31+G**

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 C3H7SH (1-Propanethiol)

using model chemistry: MP2/6-31+G**

States and conformations

All results from a given calculation for C₃H₇SH (1-Propanethiol)