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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	-477.274390
Energy at 298.15K
HF Energy	-476.784488
Nuclear repulsion energy	107.373083

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3147	3006	26.45
2	A'	3097	2958	23.20
3	A'	3067	2930	19.38
4	A'	2768	2644	10.76
5	A'	1527	1459	0.99
6	A'	1516	1447	3.33
7	A'	1448	1383	2.96
8	A'	1361	1300	42.71
9	A'	1142	1091	2.69
10	A'	1025	979	1.31
11	A'	903	862	2.73
12	A'	712	680	0.59
13	A'	314	300	1.64
14	A"	3160	3018	33.30
15	A"	3138	2997	0.62
16	A"	1514	1446	7.25
17	A"	1301	1242	1.30
18	A"	1088	1039	2.17
19	A"	811	774	3.66
20	A"	269	257	0.69
21	A"	156	149	19.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.522	0.680	0.000
C2	0.000	0.828	0.000
S3	-0.761	-0.833	0.000
H4	1.996	1.667	0.000
H5	1.863	0.137	0.887
H6	1.863	0.137	-0.887
H7	-0.323	1.377	0.888
H8	-0.323	1.377	-0.888
H9	-2.032	-0.416	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5287	2.7386	1.0950	1.0949	1.0949	2.1622	2.1622	3.7189
C2	1.5287		1.8265	2.1653	2.1757	2.1757	1.0930	1.0930	2.3824
S3	2.7386	1.8265		3.7217	2.9344	2.9344	2.4215	2.4215	1.3376
H4	1.0950	2.1653	3.7217		1.7741	1.7741	2.4997	2.4997	4.5348
H5	1.0949	2.1757	2.9344	1.7741		1.7744	2.5126	3.0766	4.0325
H6	1.0949	2.1757	2.9344	1.7741	1.7744		3.0766	2.5126	4.0325
H7	2.1622	1.0930	2.4215	2.4997	2.5126	3.0766		1.7766	2.6316
H8	2.1622	1.0930	2.4215	2.4997	3.0766	2.5126	1.7766		2.6316
H9	3.7189	2.3824	1.3376	4.5348	4.0325	4.0325	2.6316	2.6316

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: CCD/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	109.094	C1	C2	H7	110.009
C1	C2	H8	110.009	C2	C1	H4	110.136
C2	C1	H5	110.970	C2	C1	H6	110.970
C2	S3	H9	96.468	S3	C2	H7	109.501
S3	C2	H8	109.501	H4	C1	H5	108.212
H4	C1	H6	108.212	H5	C1	H6	108.244
H7	C2	H8	108.713

	hartrees
Energy at 0K	-477.275349
Energy at 298.15K	-477.281768
HF Energy	-476.785038
Nuclear repulsion energy	107.224279

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3160	3019	31.96
2	A	3142	3001	13.28
3	A	3133	2992	20.08
4	A	3097	2958	16.78
5	A	3062	2924	22.98
6	A	2763	2639	9.98
7	A	1520	1452	2.56
8	A	1515	1447	7.22
9	A	1500	1433	0.81
10	A	1448	1383	2.43
11	A	1363	1301	22.82
12	A	1311	1253	2.65
13	A	1160	1107	12.79
14	A	1098	1049	0.38
15	A	1019	973	4.52
16	A	907	866	7.07
17	A	764	730	2.03
18	A	699	668	2.11
19	A	340	325	1.65
20	A	284	271	0.95
21	A	218	208	15.51

Atom	x (Å)	y (Å)	z (Å)
C1	1.633	-0.352	-0.054
C2	0.491	0.651	0.090
S3	-1.161	-0.100	-0.077
H4	2.602	0.157	0.013
H5	1.591	-1.108	0.738
H6	1.575	-0.869	-1.016
H7	0.555	1.181	1.044
H8	0.541	1.402	-0.705
H9	-1.027	-0.953	0.946

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5272	2.8057	1.0964	1.0954	1.0940	2.1721	2.1663	2.9043
C2	1.5272		1.8225	2.1694	2.1739	2.1703	1.0933	1.0942	2.3683
S3	2.8057	1.8225		3.7728	3.0419	2.9932	2.4173	2.3558	1.3382
H4	1.0964	2.1694	3.7728		1.7739	1.7798	2.5099	2.5122	3.9073
H5	1.0954	2.1739	3.0419	1.7739		1.7702	2.5312	3.0795	2.6306
H6	1.0940	2.1703	2.9932	1.7798	1.7702		3.0802	2.5147	3.2597
H7	2.1721	1.0933	2.4173	2.5099	2.5312	3.0802		1.7625	2.6579
H8	2.1663	1.0942	2.3558	2.5122	3.0795	2.5147	1.7625		3.2754
H9	2.9043	2.3683	1.3382	3.9073	2.6306	3.2597	2.6579	3.2754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.478	C1	C2	H7	110.886
C1	C2	H8	110.366	C2	C1	H4	110.485
C2	C1	H5	110.899	C2	C1	H6	110.698
C2	S3	H9	95.842	S3	C2	H7	109.446
S3	C2	H8	104.978	H4	C1	H5	108.065
H4	C1	H6	108.693	H5	C1	H6	107.908
H7	C2	H8	107.361

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: CCD/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)