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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	-477.291522
Energy at 298.15K
HF Energy	-476.784301
Nuclear repulsion energy	107.179901

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3129	3034
2	A'	3072	2979
3	A'	3047	2955
4	A'	2754	2671
5	A'	1514	1468
6	A'	1500	1454
7	A'	1431	1387
8	A'	1342	1302
9	A'	1128	1094
10	A'	1013	983
11	A'	888	861
12	A'	697	676
13	A'	309	300
14	A"	3139	3044
15	A"	3117	3023
16	A"	1501	1456
17	A"	1287	1248
18	A"	1076	1043
19	A"	803	779
20	A"	272	264
21	A"	149	145

Atom	x (Å)	y (Å)	z (Å)
C1	1.523	0.681	0.000
C2	0.000	0.831	0.000
S3	-0.762	-0.835	0.000
H4	2.000	1.669	0.000
H5	1.863	0.136	0.889
H6	1.863	0.136	-0.889
H7	-0.323	1.380	0.891
H8	-0.323	1.380	-0.891
H9	-2.033	-0.415	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5308	2.7422	1.0966	1.0965	1.0965	2.1663	2.1663	3.7218
C2	1.5308		1.8318	2.1682	2.1780	2.1780	1.0951	1.0951	2.3847
S3	2.7422	1.8318		3.7275	2.9359	2.9359	2.4271	2.4271	1.3392
H4	1.0966	2.1682	3.7275		1.7773	1.7773	2.5049	2.5049	4.5396
H5	1.0965	2.1780	2.9359	1.7773		1.7773	2.5156	3.0813	4.0340
H6	1.0965	2.1780	2.9359	1.7773	1.7773		3.0813	2.5156	4.0340
H7	2.1663	1.0951	2.4271	2.5049	2.5156	3.0813		1.7814	2.6341
H8	2.1663	1.0951	2.4271	2.5049	3.0813	2.5156	1.7814		2.6341
H9	3.7218	2.3847	1.3392	4.5396	4.0340	4.0340	2.6341	2.6341

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: MP4/6-311G**

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	108.942	C1	C2	H7	110.066
C1	C2	H8	110.066	C2	C1	H4	110.122
C2	C1	H5	110.905	C2	C1	H6	110.905
C2	S3	H9	96.295	S3	C2	H7	109.449
S3	C2	H8	109.449	H4	C1	H5	108.271
H4	C1	H6	108.271	H5	C1	H6	108.276
H7	C2	H8	108.854

	hartrees
Energy at 0K	-477.292611
Energy at 298.15K	-477.299006
HF Energy	-476.784808
Nuclear repulsion energy	107.049007

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3140	3045
2	A	3122	3028
3	A	3113	3018
4	A	3072	2979
5	A	3041	2948
6	A	2747	2664
7	A	1506	1461
8	A	1502	1456
9	A	1484	1439
10	A	1430	1387
11	A	1344	1303
12	A	1297	1258
13	A	1146	1112
14	A	1086	1053
15	A	1005	975
16	A	895	868
17	A	757	734
18	A	685	664
19	A	337	327
20	A	284	275
21	A	219	213

Atom	x (Å)	y (Å)	z (Å)
C1	1.634	-0.354	-0.054
C2	0.493	0.654	0.090
S3	-1.163	-0.100	-0.076
H4	2.606	0.155	0.002
H5	1.594	-1.104	0.745
H6	1.566	-0.879	-1.014
H7	0.559	1.185	1.046
H8	0.543	1.405	-0.708
H9	-1.016	-0.957	0.943

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5293	2.8087	1.0981	1.0971	1.0957	2.1757	2.1701	2.8955
C2	1.5293		1.8275	2.1727	2.1759	2.1723	1.0953	1.0963	2.3673
S3	2.8087	1.8275		3.7782	3.0473	2.9888	2.4240	2.3613	1.3399
H4	1.0981	2.1727	3.7782		1.7777	1.7832	2.5181	2.5139	3.9041
H5	1.0971	2.1759	3.0473	1.7777		1.7732	2.5305	3.0839	2.6224
H6	1.0957	2.1723	2.9888	1.7832	1.7732		3.0845	2.5207	3.2410
H7	2.1757	1.0953	2.4240	2.5181	2.5305	3.0845		1.7673	2.6610
H8	2.1701	1.0963	2.3613	2.5139	3.0839	2.5207	1.7673		3.2768
H9	2.8955	2.3673	1.3399	3.9041	2.6224	3.2410	2.6610	3.2768

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.291	C1	C2	H7	110.900
C1	C2	H8	110.397	C2	C1	H4	110.495
C2	C1	H5	110.812	C2	C1	H6	110.609
C2	S3	H9	95.493	S3	C2	H7	109.495
S3	C2	H8	104.957	H4	C1	H5	108.154
H4	C1	H6	108.752	H5	C1	H6	107.932
H7	C2	H8	107.491

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: MP4/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)