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	hartrees
Energy at 0K	-516.403251
Energy at 298.15K
HF Energy	-515.785075
Nuclear repulsion energy	163.165463

Atom	x (Å)	y (Å)	z (Å)
H1	3.047	-1.073	0.000
H2	2.634	0.396	0.881
H3	2.634	0.396	-0.881
C4	2.397	-0.199	0.000
H5	0.718	-1.230	0.876
H6	0.718	-1.230	-0.876
C7	0.929	-0.616	0.000
H8	0.186	1.201	0.883
H9	0.186	1.201	-0.883
C10	0.000	0.593	0.000
H11	-2.279	1.245	0.000
S12	-1.738	0.027	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7620	1.7620	1.0887	2.4932	2.4932	2.1673	3.7593	3.7593	3.4726	5.8080	4.9095
H2	1.7620		1.7628	1.0896	2.5130	3.0667	2.1702	2.5765	3.1229	2.7846	5.0627	4.4749
H3	1.7620	1.7628		1.0896	3.0667	2.5130	2.1702	3.1229	2.5765	2.7846	5.0627	4.4749
C4	1.0887	1.0896	1.0896		2.1564	2.1564	1.5268	2.7619	2.7619	2.5248	4.8937	4.1411
H5	2.4932	2.5130	3.0667	2.1564		1.7528	1.0908	2.4887	3.0480	2.1467	3.9844	2.8949
H6	2.4932	3.0667	2.5130	2.1564	1.7528		1.0908	3.0480	2.4887	2.1467	3.9844	2.8949
C7	2.1673	2.1702	2.1702	1.5268	1.0908	1.0908		2.1521	2.1521	1.5242	3.7077	2.7425
H8	3.7593	2.5765	3.1229	2.7619	2.4887	3.0480	2.1521		1.7665	1.0884	2.6188	2.4209
H9	3.7593	3.1229	2.5765	2.7619	3.0480	2.4887	2.1521	1.7665		1.0884	2.6188	2.4209
C10	3.4726	2.7846	2.7846	2.5248	2.1467	2.1467	1.5242	1.0884	1.0884		2.3699	1.8275
H11	5.8080	5.0627	5.0627	4.8937	3.9844	3.9844	3.7077	2.6188	2.6188	2.3699		1.3326
S12	4.9095	4.4749	4.4749	4.1411	2.8949	2.8949	2.7425	2.4209	2.4209	1.8275	1.3326

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.976	H1	C4	H3	107.976
H1	C4	C7	110.814	H2	C4	H3	107.975
H2	C4	C7	110.986	H3	C4	C7	110.986
C4	C7	H5	109.819	C4	C7	H6	109.819
C4	C7	C10	111.692	H5	C7	H6	106.928
H5	C7	C10	109.231	H6	C7	C10	109.231
C7	C10	H8	109.794	C7	C10	H9	109.794
C7	C10	S12	109.484	H8	C10	H9	108.493
H8	C10	S12	109.630	H9	C10	S12	109.630
C10	S12	H11	95.903

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

using model chemistry: MP3/6-31+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: MP3/6-31+G**

States and conformations

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