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	hartrees
Energy at 0K
Energy at 298.15K	-0.013957
HF Energy	-0.013957
Nuclear repulsion energy	56.010552

Atom	x (Å)	y (Å)	z (Å)
C1	1.501	0.689	0.000
C2	0.000	0.828	0.000
S3	-0.752	-0.836	0.000
H4	1.984	1.675	0.000
H5	1.862	0.147	0.885
H6	1.862	0.147	-0.885
H7	-0.335	1.403	0.882
H8	-0.335	1.403	-0.882
H9	-2.015	-0.496	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5076	2.7206	1.0984	1.0986	1.0986	2.1584	2.1584	3.7102
C2	1.5076		1.8261	2.1571	2.1710	2.1710	1.1049	1.1049	2.4108
S3	2.7206	1.8261		3.7137	2.9295	2.9295	2.4423	2.4423	1.3080
H4	1.0984	2.1571	3.7137		1.7703	1.7703	2.4955	2.4955	4.5500
H5	1.0986	2.1710	2.9295	1.7703		1.7708	2.5299	3.0862	4.0280
H6	1.0986	2.1710	2.9295	1.7703	1.7708		3.0862	2.5299	4.0280
H7	2.1584	1.1049	2.4423	2.4955	2.5299	3.0862		1.7643	2.6843
H8	2.1584	1.1049	2.4423	2.4955	3.0862	2.5299	1.7643		2.6843
H9	3.7102	2.4108	1.3080	4.5500	4.0280	4.0280	2.6843	2.6843

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.017	C1	C2	H7	110.472
C1	C2	H8	110.472	C2	C1	H4	110.759
C2	C1	H5	111.855	C2	C1	H6	111.855
C2	S3	H9	99.237	S3	C2	H7	110.448
S3	C2	H8	110.448	H4	C1	H5	107.369
H4	C1	H6	107.369	H5	C1	H6	107.398
H7	C2	H8	105.963

	hartrees
Energy at 0K
Energy at 298.15K	-0.015834
HF Energy	-0.015834
Nuclear repulsion energy	56.055535

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: PM3

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3095	0.92
2	A	3081	3001	2.18
3	A	3077	2997	0.96
4	A	3056	2976	6.22
5	A	2981	2903	9.85
6	A	1709	1664	28.93
7	A	1413	1376	0.41
8	A	1402	1365	0.95
9	A	1399	1362	1.49
10	A	1364	1328	4.34
11	A	1240	1208	12.88
12	A	1131	1101	1.43
13	A	1116	1087	0.38
14	A	1049	1022	10.38
15	A	1018	991	4.59
16	A	907	883	5.51
17	A	764	744	0.42
18	A	693	675	7.24
19	A	317	309	0.80
20	A	173	169	7.72
21	A	168	163	36.66

Atom	x (Å)	y (Å)	z (Å)
C1	1.634	-0.347	-0.051
C2	0.496	0.632	0.090
S3	-1.164	-0.092	-0.073
H4	2.603	0.168	0.005
H5	1.622	-1.104	0.745
H6	1.602	-0.879	-1.011
H7	0.583	1.178	1.047
H8	0.546	1.401	-0.706
H9	-1.108	-1.010	0.857

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5076	2.8099	1.0985	1.0986	1.0983	2.1531	2.1603	2.9639
C2	1.5076		1.8188	2.1587	2.1707	2.1721	1.1053	1.1072	2.4208
S3	2.8099	1.8188		3.7767	3.0754	3.0249	2.4329	2.3562	1.3079
H4	1.0985	2.1587	3.7767		1.7684	1.7694	2.4873	2.5012	3.9858
H5	1.0986	2.1707	3.0754	1.7684		1.7705	2.5260	3.0883	2.7346
H6	1.0983	2.1721	3.0249	1.7694	1.7705		3.0832	2.5308	3.2941
H7	2.1531	1.1053	2.4329	2.4873	2.5260	3.0832		1.7673	2.7721
H8	2.1603	1.1072	2.3562	2.5012	3.0883	2.5308	1.7673		3.3150
H9	2.9639	2.4208	1.3079	3.9858	2.7346	3.2941	2.7721	3.3150

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.966	C1	C2	H7	110.029
C1	C2	H8	110.478	C2	C1	H4	110.880
C2	C1	H5	111.836	C2	C1	H6	111.968
C2	S3	H9	100.194	S3	C2	H7	110.218
S3	C2	H8	104.641	H4	C1	H5	107.199
H4	C1	H6	107.308	H5	C1	H6	107.396
H7	C2	H8	106.029

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: PM3

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)