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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	-477.348772
Energy at 298.15K
HF Energy	-476.807293
Nuclear repulsion energy	108.039518

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3024	15.60
2	A'	3106	2961	18.68
3	A'	3080	2936	15.62
4	A'	2774	2644	1.60
5	A'	1519	1448	2.26
6	A'	1503	1433	2.72
7	A'	1415	1349	3.77
8	A'	1304	1243	27.42
9	A'	1123	1071	1.59
10	A'	1013	966	2.55
11	A'	868	828	1.01
12	A'	706	673	0.59
13	A'	306	291	1.81
14	A"	3181	3032	18.63
15	A"	3158	3011	0.01
16	A"	1510	1439	8.79
17	A"	1277	1218	0.49
18	A"	1054	1005	0.45
19	A"	796	759	2.78
20	A"	260	248	1.65
21	A"	183	174	15.16

Atom	x (Å)	y (Å)	z (Å)
C1	1.511	0.665	0.000
C2	0.000	0.832	0.000
S3	-0.754	-0.824	0.000
H4	1.998	1.639	0.000
H5	1.840	0.119	0.882
H6	1.840	0.119	-0.882
H7	-0.325	1.374	0.884
H8	-0.325	1.374	-0.884
H9	-2.026	-0.424	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5198	2.7105	1.0883	1.0883	1.0883	2.1573	2.1573	3.7011
C2	1.5198		1.8190	2.1545	2.1609	2.1609	1.0872	1.0872	2.3838
S3	2.7105	1.8190		3.6925	2.8969	2.8969	2.4077	2.4077	1.3337
H4	1.0883	2.1545	3.6925		1.7643	1.7643	2.4992	2.4992	4.5218
H5	1.0883	2.1609	2.8969	1.7643		1.7632	2.5024	3.0627	4.0022
H6	1.0883	2.1609	2.8969	1.7643	1.7632		3.0627	2.5024	4.0022
H7	2.1573	1.0872	2.4077	2.4992	2.5024	3.0627		1.7685	2.6287
H8	2.1573	1.0872	2.4077	2.4992	3.0627	2.5024	1.7685		2.6287
H9	3.7011	2.3838	1.3337	4.5218	4.0022	4.0022	2.6287	2.6287

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: MP2/cc-pCVTZ

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	108.212	C1	C2	H7	110.592
C1	C2	H8	110.592	C2	C1	H4	110.297
C2	C1	H5	110.814	C2	C1	H6	110.814
C2	S3	H9	97.044	S3	C2	H7	109.288
S3	C2	H8	109.288	H4	C1	H5	108.309
H4	C1	H6	108.309	H5	C1	H6	108.211
H7	C2	H8	108.846

	hartrees
Energy at 0K	-477.349561
Energy at 298.15K
HF Energy	-476.807817
Nuclear repulsion energy	107.737539

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3181	3032	18.09
2	A	3161	3013	15.24
3	A	3152	3005	7.16
4	A	3103	2957	12.71
5	A	3073	2929	19.69
6	A	2767	2637	1.53
7	A	1513	1442	2.41
8	A	1507	1436	9.50
9	A	1489	1419	1.40
10	A	1414	1348	3.87
11	A	1313	1251	17.44
12	A	1292	1231	2.43
13	A	1131	1078	6.24
14	A	1081	1031	0.44
15	A	1005	958	5.19
16	A	881	840	5.75
17	A	747	712	1.56
18	A	687	655	2.17
19	A	333	317	1.50
20	A	265	252	1.50
21	A	209	200	13.89

Atom	x (Å)	y (Å)	z (Å)
C1	1.626	-0.351	-0.053
C2	0.491	0.647	0.089
S3	-1.155	-0.101	-0.078
H4	2.590	0.153	0.015
H5	1.581	-1.100	0.735
H6	1.567	-0.865	-1.009
H7	0.547	1.180	1.036
H8	0.530	1.393	-0.703
H9	-1.041	-0.931	0.961

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5180	2.7921	1.0900	1.0887	1.0874	2.1662	2.1596	2.9114
C2	1.5180		1.8153	2.1580	2.1584	2.1569	1.0877	1.0890	2.3654
S3	2.7921	1.8153		3.7547	3.0239	2.9766	2.4038	2.3364	1.3345
H4	1.0900	2.1580	3.7547		1.7631	1.7698	2.5042	2.5097	3.9056
H5	1.0887	2.1584	3.0239	1.7631		1.7601	2.5218	3.0642	2.6368
H6	1.0874	2.1569	2.9766	1.7698	1.7601		3.0669	2.5035	3.2691
H7	2.1662	1.0877	2.4038	2.5042	2.5218	3.0669		1.7523	2.6427
H8	2.1596	1.0890	2.3364	2.5097	3.0642	2.5035	1.7523		3.2610
H9	2.9114	2.3654	1.3345	3.9056	2.6368	3.2691	2.6427	3.2610

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.482	C1	C2	H7	111.407
C1	C2	H8	110.790	C2	C1	H4	110.611
C2	C1	H5	110.711	C2	C1	H6	110.676
C2	S3	H9	96.146	S3	C2	H7	109.220
S3	C2	H8	104.316	H4	C1	H5	108.044
H4	C1	H6	108.745	H5	C1	H6	107.962
H7	C2	H8	107.223

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: MP2/cc-pCVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)