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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	-477.166603
Energy at 298.15K
HF Energy	-476.772039
Nuclear repulsion energy	107.672377

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	2973	28.61
2	A'	3152	2928	24.41
3	A'	3123	2901	21.31
4	A'	2722	2529	15.09
5	A'	1570	1459	2.71
6	A'	1560	1449	3.77
7	A'	1488	1382	5.82
8	A'	1391	1292	43.92
9	A'	1168	1085	2.90
10	A'	1043	969	2.10
11	A'	912	847	2.98
12	A'	721	670	0.86
13	A'	320	297	2.22
14	A"	3215	2987	34.84
15	A"	3192	2966	0.66
16	A"	1560	1450	10.38
17	A"	1332	1238	1.58
18	A"	1112	1033	2.21
19	A"	825	766	5.50
20	A"	271	252	1.20
21	A"	180	167	24.15

Atom	x (Å)	y (Å)	z (Å)
C1	1.516	0.683	0.000
C2	0.000	0.825	0.000
S3	-0.757	-0.832	0.000
H4	1.986	1.666	0.000
H5	1.860	0.144	0.882
H6	1.860	0.144	-0.882
H7	-0.326	1.371	0.883
H8	-0.326	1.371	-0.883
H9	-2.036	-0.429	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5227	2.7317	1.0896	1.0893	1.0893	2.1551	2.1551	3.7215
C2	1.5227		1.8220	2.1563	2.1683	2.1683	1.0878	1.0878	2.3908
S3	2.7317	1.8220		3.7099	2.9294	2.9294	2.4120	2.4120	1.3405
H4	1.0896	2.1563	3.7099		1.7635	1.7635	2.4916	2.4916	4.5341
H5	1.0893	2.1683	2.9294	1.7635		1.7645	2.5062	3.0654	4.0352
H6	1.0893	2.1683	2.9294	1.7635	1.7645		3.0654	2.5062	4.0352
H7	2.1551	1.0878	2.4120	2.4916	2.5062	3.0654		1.7660	2.6347
H8	2.1551	1.0878	2.4120	2.4916	3.0654	2.5062	1.7660		2.6347
H9	3.7215	2.3908	1.3405	4.5341	4.0352	4.0352	2.6347	2.6347

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: CID/6-311G*

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	109.191	C1	C2	H7	110.175
C1	C2	H8	110.175	C2	C1	H4	110.158
C2	C1	H5	111.139	C2	C1	H6	111.139
C2	S3	H9	97.050	S3	C2	H7	109.373
S3	C2	H8	109.373	H4	C1	H5	108.060
H4	C1	H6	108.060	H5	C1	H6	108.171
H7	C2	H8	108.535

	hartrees
Energy at 0K	-477.167374
Energy at 298.15K	-477.173807
HF Energy	-476.772566
Nuclear repulsion energy	107.455591

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3215	2987	33.30
2	A	3196	2969	10.30
3	A	3185	2960	26.00
4	A	3153	2929	16.26
5	A	3116	2895	25.80
6	A	2718	2525	13.92
7	A	1564	1453	4.57
8	A	1558	1448	11.03
9	A	1547	1437	1.70
10	A	1487	1381	5.30
11	A	1393	1295	20.68
12	A	1345	1249	3.82
13	A	1186	1102	14.24
14	A	1123	1043	0.41
15	A	1036	963	5.96
16	A	918	853	8.86
17	A	770	716	2.45
18	A	710	659	3.34
19	A	345	321	1.49
20	A	279	259	1.50
21	A	217	202	21.03

Atom	x (Å)	y (Å)	z (Å)
C1	1.633	-0.350	-0.052
C2	0.491	0.645	0.090
S3	-1.158	-0.101	-0.081
H4	2.595	0.160	0.022
H5	1.596	-1.107	0.731
H6	1.586	-0.861	-1.012
H7	0.548	1.174	1.038
H8	0.539	1.395	-0.698
H9	-1.073	-0.912	0.984

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5216	2.8031	1.0910	1.0900	1.0885	2.1655	2.1584	2.9518
C2	1.5216		1.8179	2.1604	2.1681	2.1635	1.0880	1.0888	2.3805
S3	2.8031	1.8179		3.7639	3.0424	2.9964	2.4064	2.3450	1.3409
H4	1.0910	2.1604	3.7639		1.7627	1.7689	2.5001	2.5040	3.9405
H5	1.0900	2.1681	3.0424	1.7627		1.7607	2.5287	3.0689	2.6877
H6	1.0885	2.1635	2.9964	1.7689	1.7607		3.0697	2.5064	3.3254
H7	2.1655	1.0880	2.4064	2.5001	2.5287	3.0697		1.7507	2.6421
H8	2.1584	1.0888	2.3450	2.5040	3.0689	2.5064	1.7507		3.2782
H9	2.9518	2.3805	1.3409	3.9405	2.6877	3.3254	2.6421	3.2782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.854	C1	C2	H7	111.075
C1	C2	H8	110.459	C2	C1	H4	110.483
C2	C1	H5	111.165	C2	C1	H6	110.883
C2	S3	H9	96.646	S3	C2	H7	109.223
S3	C2	H8	104.766	H4	C1	H5	107.843
H4	C1	H6	108.508	H5	C1	H6	107.845
H7	C2	H8	107.077

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: CID/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)