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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	-477.393821
Energy at 298.15K
HF Energy	-476.806154
Nuclear repulsion energy	107.607890

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3140	3005	21.10
2	A'	3094	2961	16.81
3	A'	3061	2929	17.34
4	A'	2735	2617	2.89
5	A'	1529	1463	2.25
6	A'	1521	1455	2.78
7	A'	1439	1377	2.74
8	A'	1327	1270	27.58
9	A'	1133	1085	1.22
10	A'	1016	972	2.26
11	A'	878	841	1.15
12	A'	701	671	0.86
13	A'	308	295	1.75
14	A"	3155	3019	18.67
15	A"	3131	2997	2.51
16	A"	1520	1455	8.15
17	A"	1291	1235	0.27
18	A"	1066	1020	0.42
19	A"	802	767	2.53
20	A"	257	246	1.10
21	A"	182	175	13.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.516	0.679	0.000
C2	0.000	0.832	0.000
S3	-0.756	-0.832	0.000
H4	1.993	1.660	0.000
H5	1.852	0.136	0.883
H6	1.852	0.136	-0.883
H7	-0.331	1.372	0.885
H8	-0.331	1.372	-0.885
H9	-2.035	-0.435	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5233	2.7282	1.0903	1.0904	1.0904	2.1615	2.1615	3.7216
C2	1.5233		1.8275	2.1576	2.1665	2.1665	1.0882	1.0882	2.3975
S3	2.7282	1.8275		3.7097	2.9179	2.9179	2.4126	2.4126	1.3393
H4	1.0903	2.1576	3.7097		1.7674	1.7674	2.5028	2.5028	4.5400
H5	1.0904	2.1665	2.9179	1.7674		1.7667	2.5082	3.0689	4.0264
H6	1.0904	2.1665	2.9179	1.7674	1.7667		3.0689	2.5082	4.0264
H7	2.1615	1.0882	2.4126	2.5028	2.5082	3.0689		1.7701	2.6371
H8	2.1615	1.0882	2.4126	2.5028	3.0689	2.5082	1.7701		2.6371
H9	3.7216	2.3975	1.3393	4.5400	4.0264	4.0264	2.6371	2.6371

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: CCD/aug-cc-pVTZ

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	108.677	C1	C2	H7	110.619
C1	C2	H8	110.619	C2	C1	H4	110.186
C2	C1	H5	110.885	C2	C1	H6	110.885
C2	S3	H9	97.209	S3	C2	H7	109.027
S3	C2	H8	109.027	H4	C1	H5	108.288
H4	C1	H6	108.288	H5	C1	H6	108.218
H7	C2	H8	108.840

	hartrees
Energy at 0K	-477.394471
Energy at 298.15K	-477.400816
HF Energy	-476.806656
Nuclear repulsion energy	107.315780

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	3019	21.43
2	A	3135	3000	5.40
3	A	3127	2992	21.99
4	A	3093	2960	10.75
5	A	3056	2924	21.49
6	A	2729	2611	2.60
7	A	1523	1458	2.40
8	A	1518	1453	8.94
9	A	1507	1442	1.19
10	A	1438	1376	3.41
11	A	1334	1277	17.97
12	A	1303	1247	1.87
13	A	1142	1093	6.27
14	A	1090	1043	0.28
15	A	1010	966	4.68
16	A	888	850	5.21
17	A	748	716	1.23
18	A	684	655	2.45
19	A	333	318	0.99
20	A	260	249	0.96
21	A	207	198	12.70

Atom	x (Å)	y (Å)	z (Å)
C1	1.633	-0.352	-0.053
C2	0.496	0.648	0.090
S3	-1.160	-0.100	-0.080
H4	2.598	0.153	0.025
H5	1.584	-1.109	0.731
H6	1.583	-0.860	-1.015
H7	0.547	1.175	1.041
H8	0.537	1.397	-0.701
H9	-1.067	-0.924	0.973

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5212	2.8050	1.0920	1.0906	1.0893	2.1699	2.1639	2.9447
C2	1.5212		1.8257	2.1602	2.1640	2.1625	1.0883	1.0897	2.3865
S3	2.8050	1.8257		3.7683	3.0341	2.9961	2.4074	2.3470	1.3400
H4	1.0920	2.1602	3.7683		1.7663	1.7720	2.5066	2.5145	3.9359
H5	1.0906	2.1640	3.0341	1.7663		1.7637	2.5277	3.0705	2.6687
H6	1.0893	2.1625	2.9961	1.7720	1.7637		3.0727	2.5076	3.3138
H7	2.1699	1.0883	2.4074	2.5066	2.5277	3.0727		1.7557	2.6480
H8	2.1639	1.0897	2.3470	2.5145	3.0705	2.5076	1.7557		3.2804
H9	2.9447	2.3865	1.3400	3.9359	2.6687	3.3138	2.6480	3.2804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.566	C1	C2	H7	111.439
C1	C2	H8	110.871	C2	C1	H4	110.440
C2	C1	H5	110.821	C2	C1	H6	110.777
C2	S3	H9	96.652	S3	C2	H7	108.758
S3	C2	H8	104.377	H4	C1	H5	108.050
H4	C1	H6	108.652	H5	C1	H6	108.008
H7	C2	H8	107.430

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: CCD/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)