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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	-477.292903
Energy at 298.15K
HF Energy	-476.798960
Nuclear repulsion energy	108.222376

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3212	2968	23.08
2	A'	3162	2922	17.47
3	A'	3134	2896	18.32
4	A'	2815	2601	2.36
5	A'	1567	1448	2.65
6	A'	1558	1440	3.26
7	A'	1479	1366	2.87
8	A'	1366	1262	28.34
9	A'	1163	1075	1.59
10	A'	1040	961	2.28
11	A'	909	840	1.49
12	A'	725	670	0.91
13	A'	317	292	1.80
14	A"	3225	2980	21.41
15	A"	3202	2959	1.66
16	A"	1558	1440	8.68
17	A"	1323	1222	0.28
18	A"	1095	1012	0.40
19	A"	818	756	2.64
20	A"	263	243	1.50
21	A"	186	172	13.96

Atom	x (Å)	y (Å)	z (Å)
C1	1.511	0.675	0.000
C2	0.000	0.823	0.000
S3	-0.754	-0.825	0.000
H4	1.982	1.651	0.000
H5	1.848	0.136	0.878
H6	1.848	0.136	-0.878
H7	-0.326	1.364	0.879
H8	-0.326	1.364	-0.879
H9	-2.025	-0.437	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5182	2.7165	1.0841	1.0842	1.0842	2.1501	2.1501	3.7063
C2	1.5182		1.8126	2.1477	2.1589	2.1589	1.0824	1.0824	2.3849
S3	2.7165	1.8126		3.6900	2.9101	2.9101	2.3974	2.3974	1.3287
H4	1.0841	2.1477	3.6900		1.7564	1.7564	2.4863	2.4863	4.5180
H5	1.0842	2.1589	2.9101	1.7564		1.7567	2.4974	3.0539	4.0128
H6	1.0842	2.1589	2.9101	1.7564	1.7567		3.0539	2.4974	4.0128
H7	2.1501	1.0824	2.3974	2.4863	2.4974	3.0539		1.7584	2.6269
H8	2.1501	1.0824	2.3974	2.4863	3.0539	2.4974	1.7584		2.6269
H9	3.7063	2.3849	1.3287	4.5180	4.0128	4.0128	2.6269	2.6269

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: CID/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.967	C1	C2	H7	110.415
C1	C2	H8	110.415	C2	C1	H4	110.119
C2	C1	H5	111.009	C2	C1	H6	111.009
C2	S3	H9	97.596	S3	C2	H7	109.197
S3	C2	H8	109.197	H4	C1	H5	108.196
H4	C1	H6	108.196	H5	C1	H6	108.212
H7	C2	H8	108.627

	hartrees
Energy at 0K	-477.293665
Energy at 298.15K
HF Energy	-476.799602
Nuclear repulsion energy	107.969635

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3224	2979	23.90
2	A	3204	2960	11.90
3	A	3196	2953	17.13
4	A	3159	2919	11.54
5	A	3128	2890	22.45
6	A	2808	2595	2.01
7	A	1562	1443	2.82
8	A	1557	1438	9.40
9	A	1544	1427	1.51
10	A	1478	1366	3.57
11	A	1375	1271	17.90
12	A	1337	1236	2.09
13	A	1175	1086	7.80
14	A	1116	1031	0.23
15	A	1034	956	4.66
16	A	916	846	5.82
17	A	767	709	1.31
18	A	711	657	2.43
19	A	344	318	1.19
20	A	269	249	1.33
21	A	223	206	13.29

Atom	x (Å)	y (Å)	z (Å)
C1	1.628	-0.348	-0.052
C2	0.487	0.642	0.089
S3	-1.153	-0.100	-0.079
H4	2.583	0.161	0.029
H5	1.584	-1.103	0.726
H6	1.585	-0.853	-1.010
H7	0.543	1.170	1.033
H8	0.530	1.387	-0.697
H9	-1.072	-0.917	0.966

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5169	2.7915	1.0858	1.0846	1.0834	2.1587	2.1527	2.9413
C2	1.5169		1.8082	2.1512	2.1570	2.1556	1.0829	1.0841	2.3737
S3	2.7915	1.8082		3.7466	3.0238	2.9877	2.3928	2.3292	1.3294
H4	1.0858	2.1512	3.7466		1.7554	1.7613	2.4883	2.4996	3.9251
H5	1.0846	2.1570	3.0238	1.7554		1.7538	2.5188	3.0558	2.6738
H6	1.0834	2.1556	2.9877	1.7613	1.7538		3.0579	2.4958	3.3123
H7	2.1587	1.0829	2.3928	2.4883	2.5188	3.0579		1.7437	2.6401
H8	2.1527	1.0841	2.3292	2.4996	3.0558	2.4958	1.7437		3.2627
H9	2.9413	2.3737	1.3294	3.9251	2.6738	3.3123	2.6401	3.2627

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.895	C1	C2	H7	111.169
C1	C2	H8	110.616	C2	C1	H4	110.396
C2	C1	H5	110.930	C2	C1	H6	110.888
C2	S3	H9	97.136	S3	C2	H7	109.129
S3	C2	H8	104.477	H4	C1	H5	107.961
H4	C1	H6	108.575	H5	C1	H6	107.991
H7	C2	H8	107.151

All results from a given calculation for CH3CH2SH (ethanethiol)

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

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)