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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	-471.608766
Energy at 298.15K	-471.614996
HF Energy	-471.473184
Nuclear repulsion energy	106.210490

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3554	3159	2.38
2	A'	3375	3000	3.75
3	A'	3374	2999	5.78
4	A'	3088	2745	25.55
5	A'	1745	1551	0.44
6	A'	1726	1535	2.11
7	A'	1622	1442	0.28
8	A'	1500	1334	29.77
9	A'	1255	1115	2.11
10	A'	1128	1003	0.48
11	A'	1038	923	6.30
12	A'	830	738	0.21
13	A'	325	289	0.93
14	A"	3556	3161	3.67
15	A"	3484	3097	8.45
16	A"	1733	1541	1.22
17	A"	1426	1267	0.01
18	A"	1177	1046	0.92
19	A"	869	772	1.10
20	A"	237	210	0.46
21	A"	196	175	9.65

Atom	x (Å)	y (Å)	z (Å)
C1	1.555	0.686	0.000
C2	0.000	0.815	0.000
S3	-0.781	-0.838	0.000
H4	2.023	1.685	0.000
H5	1.904	0.141	0.894
H6	1.904	0.141	-0.894
H7	-0.313	1.396	0.890
H8	-0.313	1.396	-0.890
H9	-2.040	-0.352	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5604	2.7895	1.1035	1.1034	1.1034	2.1877	2.1877	3.7419
C2	1.5604		1.8284	2.2025	2.2086	2.2086	1.1083	1.1083	2.3501
S3	2.7895	1.8284		3.7726	2.9945	2.9945	2.4504	2.4504	1.3497
H4	1.1035	2.2025	3.7726		1.7882	1.7882	2.5167	2.5167	4.5453
H5	1.1034	2.2086	2.9945	1.7882		1.7874	2.5475	3.1101	4.0739
H6	1.1034	2.2086	2.9945	1.7882	1.7874		3.1101	2.5475	4.0739
H7	2.1877	1.1083	2.4504	2.5167	2.5475	3.1101		1.7808	2.6136
H8	2.1877	1.1083	2.4504	2.5167	3.1101	2.5475	1.7808		2.6136
H9	3.7419	2.3501	1.3497	4.5453	4.0739	4.0739	2.6136	2.6136

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: MP2=FULL/STO-3G

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	110.551	C1	C2	H7	108.941
C1	C2	H8	108.941	C2	C1	H4	110.367
C2	C1	H5	110.852	C2	C1	H6	110.852
C2	S3	H9	94.160	S3	C2	H7	110.705
S3	C2	H8	110.705	H4	C1	H5	108.249
H4	C1	H6	108.249	H5	C1	H6	108.177
H7	C2	H8	106.903

	hartrees
Energy at 0K	-471.609922
Energy at 298.15K	-471.616214
HF Energy	-471.474079
Nuclear repulsion energy	106.067556

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3554	3160	3.35
2	A	3548	3154	3.28
3	A	3501	3112	3.31
4	A	3386	3010	7.51
5	A	3370	2996	3.17
6	A	3087	2744	26.69
7	A	1741	1547	0.21
8	A	1733	1540	1.73
9	A	1713	1522	0.37
10	A	1619	1439	0.74
11	A	1507	1339	17.88
12	A	1444	1284	1.80
13	A	1278	1136	11.46
14	A	1181	1050	1.61
15	A	1118	994	2.13
16	A	1034	919	6.76
17	A	836	743	0.50
18	A	807	718	0.37
19	A	349	310	0.90
20	A	253	225	4.52
21	A	222	197	5.88

Atom	x (Å)	y (Å)	z (Å)
C1	1.663	-0.351	-0.054
C2	0.475	0.654	0.087
S3	-1.176	-0.106	-0.079
H4	2.628	0.179	0.028
H5	1.625	-1.119	0.739
H6	1.630	-0.865	-1.030
H7	0.567	1.185	1.056
H8	0.557	1.421	-0.706
H9	-1.020	-0.920	0.986

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5630	2.8497	1.1039	1.1040	1.1034	2.1892	2.1890	2.9335
C2	1.5630		1.8254	2.2055	2.2114	2.2112	1.1083	1.1063	2.3499
S3	2.8497	1.8254		3.8160	3.0885	3.0582	2.4482	2.3932	1.3497
H4	1.1039	2.2055	3.8160		1.7876	1.7897	2.5132	2.5243	3.9287
H5	1.1040	2.2114	3.0885	1.7876		1.7873	2.5543	3.1112	2.6640
H6	1.1034	2.2112	3.0582	1.7897	1.7873		3.1114	2.5458	3.3307
H7	2.1892	1.1083	2.4482	2.5132	2.5543	3.1114		1.7780	2.6368
H8	2.1890	1.1063	2.3932	2.5243	3.1112	2.5458	1.7780		3.2910
H9	2.9335	2.3499	1.3497	3.9287	2.6640	3.3307	2.6368	3.2910

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.274	C1	C2	H7	108.888
C1	C2	H8	108.978	C2	C1	H4	110.401
C2	C1	H5	110.854	C2	C1	H6	110.874
C2	S3	H9	94.287	S3	C2	H7	110.746
S3	C2	H8	106.861	H4	C1	H5	108.122
H4	C1	H6	108.356	H5	C1	H6	108.136
H7	C2	H8	106.805

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: MP2=FULL/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)