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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	-477.223640
Energy at 298.15K
HF Energy	-476.771502
Nuclear repulsion energy	107.230282

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3124	2978	27.48
2	A'	3073	2930	24.76
3	A'	3049	2907	20.85
4	A'	2614	2493	18.53
5	A'	1535	1463	2.61
6	A'	1523	1452	3.71
7	A'	1454	1387	6.02
8	A'	1359	1295	42.13
9	A'	1140	1087	2.65
10	A'	1022	975	2.01
11	A'	886	845	2.70
12	A'	701	669	0.66
13	A'	313	299	2.09
14	A"	3137	2991	35.19
15	A"	3115	2970	0.06
16	A"	1525	1454	10.20
17	A"	1301	1241	1.58
18	A"	1087	1037	2.38
19	A"	808	770	5.37
20	A"	268	255	0.79
21	A"	163	155	23.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.520	0.684	0.000
C2	0.000	0.829	0.000
S3	-0.759	-0.835	0.000
H4	1.995	1.671	0.000
H5	1.864	0.141	0.887
H6	1.864	0.141	-0.887
H7	-0.326	1.378	0.888
H8	-0.326	1.378	-0.888
H9	-2.045	-0.422	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5273	2.7394	1.0957	1.0954	1.0954	2.1636	2.1636	3.7330
C2	1.5273		1.8295	2.1655	2.1763	2.1763	1.0942	1.0942	2.3974
S3	2.7394	1.8295		3.7242	2.9367	2.9367	2.4242	2.4242	1.3505
H4	1.0957	2.1655	3.7242		1.7736	1.7736	2.5026	2.5026	4.5502
H5	1.0954	2.1763	2.9367	1.7736		1.7745	2.5156	3.0792	4.0481
H6	1.0954	2.1763	2.9367	1.7736	1.7745		3.0792	2.5156	4.0481
H7	2.1636	1.0942	2.4242	2.5026	2.5156	3.0792		1.7769	2.6429
H8	2.1636	1.0942	2.4242	2.5026	3.0792	2.5156	1.7769		2.6429
H9	3.7330	2.3974	1.3505	4.5502	4.0481	4.0481	2.6429	2.6429

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: CCSD/6-311G*

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	109.057	C1	C2	H7	110.148
C1	C2	H8	110.148	C2	C1	H4	110.205
C2	C1	H5	111.084	C2	C1	H6	111.084
C2	S3	H9	96.702	S3	C2	H7	109.443
S3	C2	H8	109.443	H4	C1	H5	108.086
H4	C1	H6	108.086	H5	C1	H6	108.185
H7	C2	H8	108.586

	hartrees
Energy at 0K	-477.224506
Energy at 298.15K
HF Energy	-476.772012
Nuclear repulsion energy	107.030045

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3138	2992	33.08
2	A	3118	2973	12.85
3	A	3109	2964	22.23
4	A	3074	2931	16.94
5	A	3042	2900	25.57
6	A	2608	2487	17.09
7	A	1528	1457	4.40
8	A	1523	1452	10.89
9	A	1511	1440	1.52
10	A	1453	1385	5.45
11	A	1360	1297	20.19
12	A	1313	1252	3.44
13	A	1158	1104	13.22
14	A	1098	1047	0.36
15	A	1015	967	5.82
16	A	895	853	8.33
17	A	754	719	2.45
18	A	690	658	2.85
19	A	338	323	1.47
20	A	277	264	1.32
21	A	212	202	19.80

Atom	x (Å)	y (Å)	z (Å)
C1	1.636	-0.352	-0.053
C2	0.493	0.649	0.090
S3	-1.162	-0.101	-0.081
H4	2.605	0.158	0.022
H5	1.595	-1.114	0.734
H6	1.586	-0.864	-1.019
H7	0.552	1.179	1.045
H8	0.543	1.403	-0.702
H9	-1.062	-0.917	0.992

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5261	2.8101	1.0972	1.0961	1.0945	2.1741	2.1673	2.9482
C2	1.5261		1.8254	2.1696	2.1759	2.1712	1.0943	1.0952	2.3837
S3	2.8101	1.8254		3.7779	3.0481	3.0025	2.4184	2.3572	1.3512
H4	1.0972	2.1696	3.7779		1.7732	1.7795	2.5112	2.5157	3.9426
H5	1.0961	2.1759	3.0481	1.7732		1.7705	2.5381	3.0827	2.6766
H6	1.0945	2.1712	3.0025	1.7795	1.7705		3.0833	2.5159	3.3252
H7	2.1741	1.0943	2.4184	2.5112	2.5381	3.0833		1.7619	2.6463
H8	2.1673	1.0952	2.3572	2.5157	3.0827	2.5159	1.7619		3.2904
H9	2.9482	2.3837	1.3512	3.9426	2.6766	3.3252	2.6463	3.2904

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.657	C1	C2	H7	111.058
C1	C2	H8	110.467	C2	C1	H4	110.528
C2	C1	H5	111.093	C2	C1	H6	110.811
C2	S3	H9	96.098	S3	C2	H7	109.278
S3	C2	H8	104.856	H4	C1	H5	107.895
H4	C1	H6	108.563	H5	C1	H6	107.841
H7	C2	H8	107.161

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: CCSD/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)