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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	-477.390149
Energy at 298.15K
HF Energy	-476.814724
Nuclear repulsion energy	108.140901

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3173	3010	14.35
2	A'	3106	2946	17.34
3	A'	3080	2921	15.05
4	A'	2768	2626	0.80
5	A'	1518	1440	2.52
6	A'	1502	1425	2.86
7	A'	1415	1342	3.76
8	A'	1303	1235	26.61
9	A'	1124	1066	1.40
10	A'	1014	961	2.67
11	A'	867	822	1.00
12	A'	708	671	0.72
13	A'	306	291	1.86
14	A"	3182	3017	15.62
15	A"	3160	2997	0.11
16	A"	1509	1431	9.11
17	A"	1277	1211	0.43
18	A"	1055	1001	0.45
19	A"	796	755	2.91
20	A"	260	247	1.54
21	A"	183	174	14.50

Atom	x (Å)	y (Å)	z (Å)
C1	1.509	0.665	0.000
C2	0.000	0.831	0.000
S3	-0.753	-0.823	0.000
H4	1.994	1.638	0.000
H5	1.837	0.119	0.881
H6	1.837	0.119	-0.881
H7	-0.326	1.372	0.884
H8	-0.326	1.372	-0.884
H9	-2.027	-0.426	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5178	2.7070	1.0873	1.0874	1.0874	2.1557	2.1557	3.7002
C2	1.5178		1.8174	2.1511	2.1583	2.1583	1.0863	1.0863	2.3853
S3	2.7070	1.8174		3.6880	2.8930	2.8930	2.4046	2.4046	1.3346
H4	1.0873	2.1511	3.6880		1.7632	1.7632	2.4969	2.4969	4.5199
H5	1.0874	2.1583	2.8930	1.7632		1.7621	2.4998	3.0601	4.0004
H6	1.0874	2.1583	2.8930	1.7632	1.7621		3.0601	2.4998	4.0004
H7	2.1557	1.0863	2.4046	2.4969	2.4998	3.0601		1.7679	2.6284
H8	2.1557	1.0863	2.4046	2.4969	3.0601	2.4998	1.7679		2.6284
H9	3.7002	2.3853	1.3346	4.5199	4.0004	4.0004	2.6284	2.6284

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: MP2/cc-pVQZ

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	108.175	C1	C2	H7	110.656
C1	C2	H8	110.656	C2	C1	H4	110.228
C2	C1	H5	110.801	C2	C1	H6	110.801
C2	S3	H9	97.167	S3	C2	H7	109.204
S3	C2	H8	109.204	H4	C1	H5	108.345
H4	C1	H6	108.345	H5	C1	H6	108.236
H7	C2	H8	108.918

	hartrees
Energy at 0K	-477.390886
Energy at 298.15K
HF Energy	-476.815241
Nuclear repulsion energy	107.838841

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3182	3018	15.85	13.85	0.74	0.85
2	A	3163	2999	14.20	65.42	0.70	0.82
3	A	3153	2991	6.55	97.42	0.71	0.83
4	A	3103	2943	11.67	111.04	0.09	0.16
5	A	3073	2915	18.86	175.86	0.02	0.04
6	A	2762	2619	0.70	106.55	0.22	0.36
7	A	1512	1434	2.54	3.80	0.75	0.86
8	A	1506	1429	9.96	5.62	0.74	0.85
9	A	1489	1412	1.54	8.10	0.74	0.85
10	A	1414	1341	4.23	0.32	0.56	0.72
11	A	1312	1245	16.90	1.26	0.55	0.71
12	A	1291	1224	2.48	2.12	0.75	0.86
13	A	1131	1072	6.11	2.88	0.44	0.61
14	A	1082	1026	0.48	4.12	0.19	0.31
15	A	1006	954	5.35	4.06	0.75	0.86
16	A	880	835	5.65	1.33	0.40	0.57
17	A	747	708	1.59	3.48	0.18	0.31
18	A	689	654	2.33	10.84	0.20	0.33
19	A	333	316	1.27	1.04	0.35	0.51
20	A	264	250	1.24	0.18	0.33	0.49
21	A	210	199	13.71	1.72	0.66	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	1.624	-0.351	-0.053
C2	0.491	0.647	0.090
S3	-1.153	-0.100	-0.078
H4	2.587	0.152	0.017
H5	1.577	-1.101	0.733
H6	1.565	-0.863	-1.010
H7	0.546	1.178	1.036
H8	0.529	1.392	-0.702
H9	-1.042	-0.934	0.959

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5159	2.7883	1.0890	1.0878	1.0865	2.1646	2.1578	2.9101
C2	1.5159		1.8138	2.1547	2.1557	2.1544	1.0868	1.0882	2.3671
S3	2.7883	1.8138		3.7500	3.0186	2.9733	2.4006	2.3341	1.3353
H4	1.0890	2.1547	3.7500		1.7621	1.7685	2.5015	2.5076	3.9033
H5	1.0878	2.1557	3.0186	1.7621		1.7590	2.5197	3.0615	2.6334
H6	1.0865	2.1544	2.9733	1.7685	1.7590		3.0643	2.5006	3.2678
H7	2.1646	1.0868	2.4006	2.5015	2.5197	3.0643		1.7515	2.6433
H8	2.1578	1.0882	2.3341	2.5076	3.0615	2.5006	1.7515		3.2616
H9	2.9101	2.3671	1.3353	3.9033	2.6334	3.2678	2.6433	3.2616

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.434	C1	C2	H7	111.472
C1	C2	H8	110.846	C2	C1	H4	110.549
C2	C1	H5	110.697	C2	C1	H6	110.671
C2	S3	H9	96.285	S3	C2	H7	109.129
S3	C2	H8	104.281	H4	C1	H5	108.087
H4	C1	H6	108.759	H5	C1	H6	107.989
H7	C2	H8	107.274

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: MP2/cc-pVQZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)