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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	-477.139659
Energy at 298.15K	-477.146000
HF Energy	-476.735231
Nuclear repulsion energy	107.644938

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3206	3021	16.66
2	A'	3137	2955	21.12
3	A'	3115	2935	14.79
4	A'	2783	2622	17.64
5	A'	1569	1478	2.28
6	A'	1557	1467	4.73
7	A'	1476	1391	5.42
8	A'	1373	1294	37.19
9	A'	1158	1091	2.77
10	A'	1041	981	2.28
11	A'	899	847	2.98
12	A'	719	678	0.50
13	A'	316	298	2.58
14	A"	3215	3029	22.56
15	A"	3192	3007	1.47
16	A"	1558	1468	8.43
17	A"	1321	1245	0.62
18	A"	1103	1039	0.55
19	A"	822	775	4.07
20	A"	274	258	1.58
21	A"	186	175	23.26

Atom	x (Å)	y (Å)	z (Å)
C1	1.513	0.677	0.000
C2	0.000	0.827	0.000
S3	-0.755	-0.831	0.000
H4	1.983	1.664	0.000
H5	1.852	0.135	0.886
H6	1.852	0.135	-0.886
H7	-0.324	1.376	0.887
H8	-0.324	1.376	-0.887
H9	-2.032	-0.415	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5203	2.7238	1.0932	1.0927	1.0927	2.1562	2.1562	3.7091
C2	1.5203		1.8225	2.1519	2.1665	2.1665	1.0923	1.0923	2.3817
S3	2.7238	1.8225		3.7044	2.9181	2.9181	2.4177	2.4177	1.3424
H4	1.0932	2.1519	3.7044		1.7722	1.7722	2.4880	2.4880	4.5209
H5	1.0927	2.1665	2.9181	1.7722		1.7726	2.5045	3.0689	4.0211
H6	1.0927	2.1665	2.9181	1.7722	1.7726		3.0689	2.5045	4.0211
H7	2.1562	1.0923	2.4177	2.4880	2.5045	3.0689		1.7748	2.6293
H8	2.1562	1.0923	2.4177	2.4880	3.0689	2.5045	1.7748		2.6293
H9	3.7091	2.3817	1.3424	4.5209	4.0211	4.0211	2.6293	2.6293

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: MP2=FULL/6-31G*

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	108.805	C1	C2	H7	110.161
C1	C2	H8	110.161	C2	C1	H4	109.771
C2	C1	H5	110.952	C2	C1	H6	110.952
C2	S3	H9	96.437	S3	C2	H7	109.522
S3	C2	H8	109.522	H4	C1	H5	108.337
H4	C1	H6	108.337	H5	C1	H6	108.409
H7	C2	H8	108.658

	hartrees
Energy at 0K	-477.140451
Energy at 298.15K	-477.146875
HF Energy	-476.735721
Nuclear repulsion energy	107.389513

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3216	3030	20.26
2	A	3196	3011	15.89
3	A	3188	3003	8.24
4	A	3137	2955	14.45
5	A	3108	2928	18.27
6	A	2779	2618	15.95
7	A	1564	1473	3.10
8	A	1557	1467	9.61
9	A	1543	1454	1.96
10	A	1474	1389	4.33
11	A	1377	1298	19.17
12	A	1332	1255	2.96
13	A	1175	1107	12.39
14	A	1115	1051	0.22
15	A	1034	974	5.47
16	A	909	856	9.63
17	A	770	726	2.12
18	A	705	665	2.71
19	A	343	323	2.38
20	A	281	265	2.39
21	A	230	217	21.14

Atom	x (Å)	y (Å)	z (Å)
C1	1.631	-0.351	-0.054
C2	0.492	0.645	0.091
S3	-1.160	-0.099	-0.078
H4	2.596	0.162	0.015
H5	1.594	-1.106	0.736
H6	1.577	-0.865	-1.016
H7	0.555	1.177	1.043
H8	0.540	1.398	-0.701
H9	-1.046	-0.945	0.957

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5203	2.8022	1.0943	1.0933	1.0918	2.1672	2.1603	2.9231
C2	1.5203		1.8194	2.1599	2.1678	2.1637	1.0925	1.0930	2.3763
S3	2.8022	1.8194		3.7653	3.0432	2.9920	2.4135	2.3489	1.3418
H4	1.0943	2.1599	3.7653		1.7689	1.7757	2.5008	2.5031	3.9213
H5	1.0933	2.1678	3.0432	1.7689		1.7682	2.5274	3.0732	2.6550
H6	1.0918	2.1637	2.9920	1.7757	1.7682		3.0744	2.5086	3.2831
H7	2.1672	1.0925	2.4135	2.5008	2.5274	3.0744		1.7577	2.6597
H8	2.1603	1.0930	2.3489	2.5031	3.0732	2.5086	1.7577		3.2794
H9	2.9231	2.3763	1.3418	3.9213	2.6550	3.2831	2.6597	3.2794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.775	C1	C2	H7	111.024
C1	C2	H8	110.442	C2	C1	H4	110.335
C2	C1	H5	111.020	C2	C1	H6	110.785
C2	S3	H9	96.303	S3	C2	H7	109.405
S3	C2	H8	104.742	H4	C1	H5	107.919
H4	C1	H6	108.643	H5	C1	H6	108.041
H7	C2	H8	107.074

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: MP2=FULL/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)