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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

	hartrees
Energy at 0K	-471.607231
Energy at 298.15K	-471.613458
HF Energy	-471.473158
Nuclear repulsion energy	106.197661

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3553	3098	2.39
2	A'	3374	2942	3.72
3	A'	3374	2941	5.78
4	A'	3087	2692	25.43
5	A'	1745	1521	0.42
6	A'	1726	1505	2.12
7	A'	1622	1414	0.29
8	A'	1500	1308	29.81
9	A'	1254	1094	2.09
10	A'	1128	983	0.49
11	A'	1038	905	6.28
12	A'	830	724	0.20
13	A'	325	283	0.94
14	A"	3555	3100	3.67
15	A"	3484	3037	8.43
16	A"	1733	1511	1.21
17	A"	1425	1243	0.01
18	A"	1177	1026	0.92
19	A"	868	757	1.09
20	A"	237	206	0.45
21	A"	195	170	9.72

Atom	x (Å)	y (Å)	z (Å)
C1	1.555	0.686	0.000
C2	0.000	0.815	0.000
S3	-0.781	-0.838	0.000
H4	2.024	1.685	0.000
H5	1.904	0.141	0.894
H6	1.904	0.141	-0.894
H7	-0.313	1.396	0.891
H8	-0.313	1.396	-0.891
H9	-2.040	-0.352	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5608	2.7898	1.1036	1.1035	1.1035	2.1883	2.1883	3.7426
C2	1.5608		1.8287	2.2028	2.2090	2.2090	1.1084	1.1084	2.3507
S3	2.7898	1.8287		3.7730	2.9948	2.9948	2.4503	2.4503	1.3497
H4	1.1036	2.2028	3.7730		1.7884	1.7884	2.5175	2.5175	4.5462
H5	1.1035	2.2090	2.9948	1.7884		1.7875	2.5479	3.1106	4.0745
H6	1.1035	2.2090	2.9948	1.7884	1.7875		3.1106	2.5479	4.0745
H7	2.1883	1.1084	2.4503	2.5175	2.5479	3.1106		1.7813	2.6139
H8	2.1883	1.1084	2.4503	2.5175	3.1106	2.5479	1.7813		2.6139
H9	3.7426	2.3507	1.3497	4.5462	4.0745	4.0745	2.6139	2.6139

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: MP2/STO-3G

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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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	110.542	C1	C2	H7	108.958
C1	C2	H8	108.958	C2	C1	H4	110.362
C2	C1	H5	110.848	C2	C1	H6	110.848
C2	S3	H9	94.181	S3	C2	H7	110.678
S3	C2	H8	110.678	H4	C1	H5	108.254
H4	C1	H6	108.254	H5	C1	H6	108.180
H7	C2	H8	106.934

	hartrees
Energy at 0K	-471.608386
Energy at 298.15K	-471.614677
HF Energy	-471.474048
Nuclear repulsion energy	106.051794

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3554	3098	3.35
2	A	3547	3093	3.29
3	A	3500	3052	3.30
4	A	3386	2952	7.49
5	A	3370	2938	3.17
6	A	3086	2691	26.58
7	A	1741	1518	0.21
8	A	1733	1511	1.72
9	A	1712	1493	0.37
10	A	1619	1411	0.75
11	A	1506	1313	17.95
12	A	1444	1259	1.79
13	A	1278	1114	11.41
14	A	1181	1030	1.61
15	A	1117	974	2.13
16	A	1034	902	6.76
17	A	835	728	0.50
18	A	807	704	0.37
19	A	348	304	0.91
20	A	253	221	4.54
21	A	222	193	5.92

Atom	x (Å)	y (Å)	z (Å)
C1	1.663	-0.352	-0.054
C2	0.475	0.655	0.087
S3	-1.176	-0.106	-0.079
H4	2.628	0.179	0.028
H5	1.625	-1.119	0.739
H6	1.630	-0.865	-1.030
H7	0.567	1.185	1.056
H8	0.557	1.421	-0.706
H9	-1.020	-0.920	0.986

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5633	2.8501	1.1040	1.1041	1.1035	2.1897	2.1894	2.9338
C2	1.5633		1.8258	2.2058	2.2117	2.2115	1.1084	1.1064	2.3503
S3	2.8501	1.8258		3.8165	3.0887	3.0585	2.4485	2.3936	1.3498
H4	1.1040	2.2058	3.8165		1.7878	1.7899	2.5137	2.5248	3.9291
H5	1.1041	2.2117	3.0887	1.7878		1.7875	2.5547	3.1116	2.6641
H6	1.1035	2.2115	3.0585	1.7899	1.7875		3.1118	2.5461	3.3310
H7	2.1897	1.1084	2.4485	2.5137	2.5547	3.1118		1.7783	2.6371
H8	2.1894	1.1064	2.3936	2.5248	3.1116	2.5461	1.7783		3.2914
H9	2.9338	2.3503	1.3498	3.9291	2.6641	3.3310	2.6371	3.2914

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.262	C1	C2	H7	108.895
C1	C2	H8	108.984	C2	C1	H4	110.394
C2	C1	H5	110.850	C2	C1	H6	110.868
C2	S3	H9	94.289	S3	C2	H7	110.736
S3	C2	H8	106.858	H4	C1	H5	108.128
H4	C1	H6	108.361	H5	C1	H6	108.142
H7	C2	H8	106.819

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: MP2/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)