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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	-477.302740
Energy at 298.15K
HF Energy	-476.801947
Nuclear repulsion energy	108.241201

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3217	3217	23.84
2	A'	3172	3172	18.30
3	A'	3139	3139	18.69
4	A'	2827	2827	3.41
5	A'	1563	1563	2.12
6	A'	1553	1553	2.91
7	A'	1476	1476	3.06
8	A'	1364	1364	29.09
9	A'	1162	1162	1.71
10	A'	1039	1039	2.08
11	A'	907	907	1.43
12	A'	722	722	0.85
13	A'	315	315	1.83
14	A"	3232	3232	23.78
15	A"	3208	3208	2.23
16	A"	1553	1553	8.40
17	A"	1323	1323	0.43
18	A"	1091	1091	0.56
19	A"	818	818	2.49
20	A"	261	261	2.04
21	A"	190	190	15.25

Atom	x (Å)	y (Å)	z (Å)
C1	1.510	0.675	0.000
C2	0.000	0.824	0.000
S3	-0.754	-0.826	0.000
H4	1.982	1.650	0.000
H5	1.846	0.136	0.878
H6	1.846	0.136	-0.878
H7	-0.326	1.364	0.878
H8	-0.326	1.364	-0.878
H9	-2.023	-0.437	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5175	2.7160	1.0835	1.0835	1.0835	2.1488	2.1488	3.7036
C2	1.5175		1.8140	2.1472	2.1571	2.1571	1.0813	1.0813	2.3837
S3	2.7160	1.8140		3.6897	2.9076	2.9076	2.3980	2.3980	1.3270
H4	1.0835	2.1472	3.6897		1.7558	1.7558	2.4858	2.4858	4.5159
H5	1.0835	2.1571	2.9076	1.7558		1.7554	2.4954	3.0514	4.0082
H6	1.0835	2.1571	2.9076	1.7558	1.7554		3.0514	2.4954	4.0082
H7	2.1488	1.0813	2.3980	2.4858	2.4954	3.0514		1.7568	2.6259
H8	2.1488	1.0813	2.3980	2.4858	3.0514	2.4954	1.7568		2.6259
H9	3.7036	2.3837	1.3270	4.5159	4.0082	4.0082	2.6259	2.6259

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: CID/Def2TZVPP

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	108.902	C1	C2	H7	110.426
C1	C2	H8	110.426	C2	C1	H4	110.165
C2	C1	H5	110.955	C2	C1	H6	110.955
C2	S3	H9	97.525	S3	C2	H7	109.207
S3	C2	H8	109.207	H4	C1	H5	108.236
H4	C1	H6	108.236	H5	C1	H6	108.198
H7	C2	H8	108.651

	hartrees
Energy at 0K	-477.303377
Energy at 298.15K
HF Energy	-476.802465
Nuclear repulsion energy	107.968223

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3230	3230	25.66
2	A	3210	3210	8.05
3	A	3202	3202	22.39
4	A	3169	3169	11.80
5	A	3133	3133	22.79
6	A	2820	2820	3.08
7	A	1557	1557	2.62
8	A	1551	1551	9.01
9	A	1537	1537	1.35
10	A	1475	1475	3.25
11	A	1372	1372	18.20
12	A	1337	1337	2.04
13	A	1173	1173	7.68
14	A	1114	1114	0.24
15	A	1033	1033	4.63
16	A	913	913	5.86
17	A	765	765	1.30
18	A	707	707	2.51
19	A	342	342	1.38
20	A	266	266	1.56
21	A	215	215	14.22

Atom	x (Å)	y (Å)	z (Å)
C1	1.628	-0.348	-0.052
C2	0.489	0.642	0.089
S3	-1.153	-0.100	-0.079
H4	2.584	0.160	0.026
H5	1.584	-1.101	0.728
H6	1.582	-0.855	-1.008
H7	0.544	1.170	1.031
H8	0.530	1.386	-0.697
H9	-1.072	-0.914	0.967

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5160	2.7925	1.0851	1.0840	1.0827	2.1575	2.1515	2.9406
C2	1.5160		1.8100	2.1505	2.1549	2.1537	1.0818	1.0831	2.3724
S3	2.7925	1.8100		3.7475	3.0241	2.9859	2.3937	2.3291	1.3278
H4	1.0851	2.1505	3.7475		1.7547	1.7607	2.4883	2.4986	3.9245
H5	1.0840	2.1549	3.0241	1.7547		1.7528	2.5162	3.0533	2.6734
H6	1.0827	2.1537	2.9859	1.7607	1.7528		3.0556	2.4944	3.3089
H7	2.1575	1.0818	2.3937	2.4883	2.5162	3.0556		1.7420	2.6387
H8	2.1515	1.0831	2.3291	2.4986	3.0533	2.4944	1.7420		3.2597
H9	2.9406	2.3724	1.3278	3.9245	2.6734	3.3089	2.6387	3.2597

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.901	C1	C2	H7	111.201
C1	C2	H8	110.638	C2	C1	H4	110.436
C2	C1	H5	110.864	C2	C1	H6	110.840
C2	S3	H9	97.041	S3	C2	H7	109.133
S3	C2	H8	104.402	H4	C1	H5	107.992
H4	C1	H6	108.619	H5	C1	H6	107.991
H7	C2	H8	107.155

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: CID/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)