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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	C1	¹A

	hartrees
Energy at 0K	-477.409328
Energy at 298.15K
HF Energy	-476.804696
Nuclear repulsion energy	107.373838

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3118	3040
2	A'	3070	2993
3	A'	3041	2964
4	A'	2706	2637
5	A'	1510	1472
6	A'	1496	1458
7	A'	1414	1378
8	A'	1302	1269
9	A'	1115	1087
10	A'	1002	977
11	A'	861	839
12	A'	685	667
13	A'	301	294
14	A"	3132	3053
15	A"	3109	3030
16	A"	1500	1462
17	A"	1272	1240
18	A"	1046	1020
19	A"	789	769
20	A"	254	248
21	A"	176	171

Atom	x (Å)	y (Å)	z (Å)
C1	1.517	0.682	0.000
C2	0.000	0.836	0.000
S3	-0.757	-0.835	0.000
H4	1.997	1.663	0.000
H5	1.852	0.137	0.884
H6	1.852	0.137	-0.884
H7	-0.331	1.377	0.886
H8	-0.331	1.377	-0.886
H9	-2.037	-0.434	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5251	2.7336	1.0916	1.0916	1.0916	2.1641	2.1641	3.7249
C2	1.5251		1.8344	2.1613	2.1684	2.1684	1.0896	1.0896	2.4000
S3	2.7336	1.8344		3.7177	2.9211	2.9211	2.4207	2.4207	1.3415
H4	1.0916	2.1613	3.7177		1.7696	1.7696	2.5070	2.5070	4.5458
H5	1.0916	2.1684	2.9211	1.7696		1.7685	2.5107	3.0722	4.0288
H6	1.0916	2.1684	2.9211	1.7696	1.7685		3.0722	2.5107	4.0288
H7	2.1641	1.0896	2.4207	2.5070	2.5107	3.0722		1.7725	2.6407
H8	2.1641	1.0896	2.4207	2.5070	3.0722	2.5107	1.7725		2.6407
H9	3.7249	2.4000	1.3415	4.5458	4.0288	4.0288	2.6407	2.6407

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: CCSD(T)/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	108.564	C1	C2	H7	110.614
C1	C2	H8	110.614	C2	C1	H4	110.268
C2	C1	H5	110.840	C2	C1	H6	110.840
C2	S3	H9	96.944	S3	C2	H7	109.084
S3	C2	H8	109.084	H4	C1	H5	108.299
H4	C1	H6	108.299	H5	C1	H6	108.204
H7	C2	H8	108.850

	hartrees
Energy at 0K	-477.409076
Energy at 298.15K
HF Energy	-476.804012
Nuclear repulsion energy	108.293012

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: CCSD(T)/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)