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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	-477.580136
Energy at 298.15K
HF Energy	-476.801837
Nuclear repulsion energy	107.921721

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3138	22.85
2	A'	3093	3093	18.38
3	A'	3063	3063	18.19
4	A'	2750	2750	4.41
5	A'	1524	1524	1.96
6	A'	1515	1515	2.60
7	A'	1437	1437	3.17
8	A'	1326	1326	27.95
9	A'	1133	1133	1.49
10	A'	1017	1017	1.98
11	A'	883	883	1.22
12	A'	702	702	0.66
13	A'	308	308	1.69
14	A"	3151	3151	24.08
15	A"	3129	3129	1.56
16	A"	1514	1514	8.10
17	A"	1292	1292	0.46
18	A"	1063	1063	0.57
19	A"	800	800	2.39
20	A"	255	255	1.90
21	A"	183	183	14.12

Atom	x (Å)	y (Å)	z (Å)
C1	1.513	0.674	0.000
C2	0.000	0.829	0.000
S3	-0.755	-0.828	0.000
H4	1.990	1.652	0.000
H5	1.847	0.131	0.881
H6	1.847	0.131	-0.881
H7	-0.326	1.371	0.882
H8	-0.326	1.371	-0.882
H9	-2.028	-0.430	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5211	2.7207	1.0877	1.0878	1.0878	2.1554	2.1554	3.7090
C2	1.5211		1.8203	2.1539	2.1624	2.1624	1.0856	1.0856	2.3863
S3	2.7207	1.8203		3.6995	2.9104	2.9104	2.4074	2.4074	1.3332
H4	1.0877	2.1539	3.6995		1.7632	1.7632	2.4946	2.4946	4.5251
H5	1.0878	2.1624	2.9104	1.7632		1.7626	2.5019	3.0610	4.0134
H6	1.0878	2.1624	2.9104	1.7632	1.7626		3.0610	2.5019	4.0134
H7	2.1554	1.0856	2.4074	2.4946	2.5019	3.0610		1.7647	2.6297
H8	2.1554	1.0856	2.4074	2.4946	3.0610	2.5019	1.7647		2.6297
H9	3.7090	2.3863	1.3332	4.5251	4.0134	4.0134	2.6297	2.6297

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: CCSD=FULL/Def2TZVPP

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	108.695	C1	C2	H7	110.443
C1	C2	H8	110.443	C2	C1	H4	110.200
C2	C1	H5	110.870	C2	C1	H6	110.870
C2	S3	H9	97.141	S3	C2	H7	109.255
S3	C2	H8	109.255	H4	C1	H5	108.291
H4	C1	H6	108.291	H5	C1	H6	108.229
H7	C2	H8	108.729

	hartrees
Energy at 0K	-477.580819
Energy at 298.15K
HF Energy	-476.802338
Nuclear repulsion energy	107.647491

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	3150	25.35
2	A	3131	3131	9.21
3	A	3123	3123	20.04
4	A	3090	3090	12.13
5	A	3057	3057	22.38
6	A	2742	2742	4.06
7	A	1517	1517	2.38
8	A	1512	1512	8.66
9	A	1498	1498	1.25
10	A	1436	1436	3.26
11	A	1335	1335	17.51
12	A	1305	1305	1.97
13	A	1142	1142	6.83
14	A	1088	1088	0.29
15	A	1010	1010	4.48
16	A	890	890	5.39
17	A	748	748	1.31
18	A	686	686	2.11
19	A	334	334	1.30
20	A	261	261	1.44
21	A	209	209	13.12

Atom	x (Å)	y (Å)	z (Å)
C1	1.630	-0.350	-0.053
C2	0.491	0.646	0.089
S3	-1.157	-0.101	-0.079
H4	2.591	0.157	0.023
H5	1.584	-1.104	0.731
H6	1.579	-0.859	-1.012
H7	0.548	1.176	1.036
H8	0.532	1.392	-0.701
H9	-1.057	-0.924	0.966

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5196	2.7980	1.0893	1.0882	1.0869	2.1644	2.1586	2.9308
C2	1.5196		1.8167	2.1573	2.1599	2.1589	1.0860	1.0874	2.3727
S3	2.7980	1.8167		3.7581	3.0284	2.9883	2.4032	2.3377	1.3341
H4	1.0893	2.1573	3.7581		1.7622	1.7682	2.4982	2.5078	3.9204
H5	1.0882	2.1599	3.0284	1.7622		1.7597	2.5222	3.0630	2.6575
H6	1.0869	2.1589	2.9883	1.7682	1.7597		3.0654	2.5019	3.2966
H7	2.1644	1.0860	2.4032	2.4982	2.5222	3.0654		1.7498	2.6434
H8	2.1586	1.0874	2.3377	2.5078	3.0630	2.5019	1.7498		3.2658
H9	2.9308	2.3727	1.3341	3.9204	2.6575	3.2966	2.6434	3.2658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.700	C1	C2	H7	111.250
C1	C2	H8	110.698	C2	C1	H4	110.484
C2	C1	H5	110.757	C2	C1	H6	110.755
C2	S3	H9	96.505	S3	C2	H7	109.164
S3	C2	H8	104.391	H4	C1	H5	108.052
H4	C1	H6	108.693	H5	C1	H6	108.008
H7	C2	H8	107.239

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: CCSD=FULL/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)