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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	-477.369232
Energy at 298.15K
HF Energy	-476.798733
Nuclear repulsion energy	107.746282

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	2966	21.21
2	A'	3091	2915	17.73
3	A'	3065	2890	17.77
4	A'	2731	2576	2.79
5	A'	1530	1443	2.51
6	A'	1520	1434	3.03
7	A'	1440	1358	2.71
8	A'	1329	1253	26.89
9	A'	1133	1069	1.35
10	A'	1017	959	2.18
11	A'	884	834	1.29
12	A'	707	667	0.70
13	A'	310	292	1.65
14	A"	3155	2976	21.29
15	A"	3133	2955	0.77
16	A"	1521	1435	8.36
17	A"	1289	1216	0.31
18	A"	1067	1007	0.45
19	A"	799	754	2.53
20	A"	258	244	1.30
21	A"	181	171	12.98

Atom	x (Å)	y (Å)	z (Å)
C1	1.516	0.675	0.000
C2	0.000	0.828	0.000
S3	-0.757	-0.828	0.000
H4	1.993	1.655	0.000
H5	1.854	0.132	0.883
H6	1.854	0.132	-0.883
H7	-0.327	1.372	0.884
H8	-0.327	1.372	-0.884
H9	-2.034	-0.431	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5241	2.7251	1.0902	1.0902	1.0902	2.1605	2.1605	3.7184
C2	1.5241		1.8209	2.1581	2.1681	2.1681	1.0887	1.0887	2.3920
S3	2.7251	1.8209		3.7053	2.9183	2.9183	2.4097	2.4097	1.3372
H4	1.0902	2.1581	3.7053		1.7664	1.7664	2.4996	2.4996	4.5353
H5	1.0902	2.1681	2.9183	1.7664		1.7664	2.5089	3.0691	4.0260
H6	1.0902	2.1681	2.9183	1.7664	1.7664		3.0691	2.5089	4.0260
H7	2.1605	1.0887	2.4097	2.4996	2.5089	3.0691		1.7690	2.6353
H8	2.1605	1.0887	2.4097	2.4996	3.0691	2.5089	1.7690		2.6353
H9	3.7184	2.3920	1.3372	4.5353	4.0260	4.0260	2.6353	2.6353

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: CCD/6-311+G(3df,2p)

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	108.791	C1	C2	H7	110.450
C1	C2	H8	110.450	C2	C1	H4	110.170
C2	C1	H5	110.968	C2	C1	H6	110.968
C2	S3	H9	97.289	S3	C2	H7	109.230
S3	C2	H8	109.230	H4	C1	H5	108.212
H4	C1	H6	108.212	H5	C1	H6	108.213
H7	C2	H8	108.666

	hartrees
Energy at 0K	-477.370013
Energy at 298.15K
HF Energy	-476.799368
Nuclear repulsion energy	107.503389

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3156	2977	22.72
2	A	3136	2958	14.78
3	A	3129	2951	12.21
4	A	3088	2913	12.12
5	A	3059	2885	21.82
6	A	2726	2571	2.44
7	A	1525	1438	2.64
8	A	1519	1433	9.05
9	A	1507	1421	1.37
10	A	1440	1358	3.41
11	A	1338	1262	17.24
12	A	1303	1229	1.97
13	A	1144	1079	6.92
14	A	1089	1027	0.25
15	A	1011	953	4.53
16	A	893	842	5.34
17	A	749	707	1.31
18	A	692	653	2.02
19	A	336	317	1.05
20	A	263	248	1.17
21	A	216	204	12.43

Atom	x (Å)	y (Å)	z (Å)
C1	1.632	-0.350	-0.053
C2	0.490	0.646	0.090
S3	-1.157	-0.101	-0.080
H4	2.595	0.159	0.027
H5	1.586	-1.108	0.730
H6	1.586	-0.858	-1.015
H7	0.546	1.177	1.039
H8	0.532	1.395	-0.701
H9	-1.064	-0.923	0.971

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5224	2.8007	1.0917	1.0905	1.0893	2.1690	2.1630	2.9402
C2	1.5224		1.8167	2.1613	2.1657	2.1644	1.0891	1.0903	2.3780
S3	2.8007	1.8167		3.7624	3.0325	2.9960	2.4050	2.3409	1.3377
H4	1.0917	2.1613	3.7624		1.7653	1.7712	2.5017	2.5129	3.9301
H5	1.0905	2.1657	3.0325	1.7653		1.7633	2.5300	3.0706	2.6672
H6	1.0893	2.1644	2.9960	1.7712	1.7633		3.0730	2.5072	3.3129
H7	2.1690	1.0891	2.4050	2.5017	2.5300	3.0730		1.7542	2.6466
H8	2.1630	1.0903	2.3409	2.5129	3.0706	2.5072	1.7542		3.2743
H9	2.9402	2.3780	1.3377	3.9301	2.6672	3.3129	2.6466	3.2743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.725	C1	C2	H7	111.226
C1	C2	H8	110.673	C2	C1	H4	110.450
C2	C1	H5	110.877	C2	C1	H6	110.847
C2	S3	H9	96.674	S3	C2	H7	109.139
S3	C2	H8	104.481	H4	C1	H5	107.985
H4	C1	H6	108.601	H5	C1	H6	107.983
H7	C2	H8	107.202

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: CCD/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)