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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	-477.395236
Energy at 298.15K
HF Energy	-476.798516
Nuclear repulsion energy	107.523670

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3117	3076
2	A'	3060	3020
3	A'	3038	2999
4	A'	2697	2662
5	A'	1514	1494
6	A'	1501	1482
7	A'	1420	1402
8	A'	1306	1289
9	A'	1118	1103
10	A'	1003	990
11	A'	867	856
12	A'	691	682
13	A'	304	300
14	A"	3126	3085
15	A"	3103	3062
16	A"	1505	1486
17	A"	1272	1256
18	A"	1052	1038
19	A"	789	778
20	A"	253	250
21	A"	174	171

Atom	x (Å)	y (Å)	z (Å)
C1	1.518	0.675	0.000
C2	0.000	0.832	0.000
S3	-0.757	-0.830	0.000
H4	1.998	1.656	0.000
H5	1.853	0.130	0.885
H6	1.853	0.130	-0.885
H7	-0.329	1.375	0.887
H8	-0.329	1.375	-0.887
H9	-2.037	-0.430	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5262	2.7284	1.0921	1.0924	1.0924	2.1655	2.1655	3.7227
C2	1.5262		1.8270	2.1615	2.1706	2.1706	1.0911	1.0911	2.3963
S3	2.7284	1.8270		3.7116	2.9192	2.9192	2.4157	2.4157	1.3405
H4	1.0921	2.1615	3.7116		1.7701	1.7701	2.5066	2.5066	4.5425
H5	1.0924	2.1706	2.9192	1.7701		1.7704	2.5127	3.0749	4.0287
H6	1.0924	2.1706	2.9192	1.7701	1.7704		3.0749	2.5127	4.0287
H7	2.1655	1.0911	2.4157	2.5066	2.5127	3.0749		1.7747	2.6388
H8	2.1655	1.0911	2.4157	2.5066	3.0749	2.5127	1.7747		2.6388
H9	3.7227	2.3963	1.3405	4.5425	4.0287	4.0287	2.6388	2.6388

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: CCSD(T)/6-311+G(3df,2p)

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	108.582	C1	C2	H7	110.560
C1	C2	H8	110.560	C2	C1	H4	110.183
C2	C1	H5	110.895	C2	C1	H6	110.895
C2	S3	H9	97.120	S3	C2	H7	109.139
S3	C2	H8	109.139	H4	C1	H5	108.259
H4	C1	H6	108.259	H5	C1	H6	108.258
H7	C2	H8	108.833

	hartrees
Energy at 0K	-477.396065
Energy at 298.15K
HF Energy	-476.799133
Nuclear repulsion energy	107.266509

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3127	3086
2	A	3107	3066
3	A	3098	3058
4	A	3058	3018
5	A	3032	2992
6	A	2692	2657
7	A	1509	1489
8	A	1503	1484
9	A	1489	1469
10	A	1420	1401
11	A	1315	1297
12	A	1285	1269
13	A	1127	1112
14	A	1074	1060
15	A	996	983
16	A	880	868
17	A	739	730
18	A	675	666
19	A	332	327
20	A	260	257
21	A	228	225

Atom	x (Å)	y (Å)	z (Å)
C1	1.634	-0.352	-0.053
C2	0.493	0.649	0.090
S3	-1.160	-0.101	-0.079
H4	2.600	0.158	0.011
H5	1.594	-1.102	0.741
H6	1.576	-0.871	-1.011
H7	0.548	1.180	1.042
H8	0.534	1.399	-0.704
H9	-1.057	-0.928	0.972

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5250	2.8050	1.0940	1.0927	1.0914	2.1740	2.1680	2.9368
C2	1.5250		1.8228	2.1650	2.1687	2.1673	1.0914	1.0927	2.3811
S3	2.8050	1.8228		3.7694	3.0422	2.9906	2.4117	2.3472	1.3414
H4	1.0940	2.1650	3.7694		1.7698	1.7754	2.5136	2.5138	3.9341
H5	1.0927	2.1687	3.0422	1.7698		1.7673	2.5286	3.0766	2.6667
H6	1.0914	2.1673	2.9906	1.7754	1.7673		3.0790	2.5165	3.2967
H7	2.1740	1.0914	2.4117	2.5136	2.5286	3.0790		1.7595	2.6514
H8	2.1680	1.0927	2.3472	2.5138	3.0766	2.5165	1.7595		3.2798
H9	2.9368	2.3811	1.3414	3.9341	2.6667	3.2967	2.6514	3.2798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.532	C1	C2	H7	111.304
C1	C2	H8	110.744	C2	C1	H4	110.433
C2	C1	H5	110.799	C2	C1	H6	110.768
C2	S3	H9	96.432	S3	C2	H7	109.108
S3	C2	H8	104.429	H4	C1	H5	108.065
H4	C1	H6	108.658	H5	C1	H6	108.026
H7	C2	H8	107.336

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: CCSD(T)/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)