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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	-477.292888
Energy at 298.15K
HF Energy	-476.784273
Nuclear repulsion energy	107.130337

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3120	3010
2	A'	3070	2961
3	A'	3042	2935
4	A'	2737	2640
5	A'	1513	1460
6	A'	1499	1446
7	A'	1431	1381
8	A'	1341	1294
9	A'	1128	1088
10	A'	1012	976
11	A'	888	857
12	A'	694	670
13	A'	309	298
14	A"	3133	3022
15	A"	3110	3001
16	A"	1500	1447
17	A"	1287	1241
18	A"	1075	1037
19	A"	802	774
20	A"	271	261
21	A"	149	144

Atom	x (Å)	y (Å)	z (Å)
C1	1.524	0.682	0.000
C2	0.000	0.832	0.000
S3	-0.762	-0.836	0.000
H4	2.000	1.670	0.000
H5	1.863	0.137	0.889
H6	1.863	0.137	-0.889
H7	-0.324	1.380	0.891
H8	-0.324	1.380	-0.891
H9	-2.035	-0.416	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5311	2.7435	1.0970	1.0968	1.0968	2.1669	2.1669	3.7241
C2	1.5311		1.8331	2.1686	2.1785	2.1785	1.0950	1.0950	2.3868
S3	2.7435	1.8331		3.7291	2.9371	2.9371	2.4276	2.4276	1.3405
H4	1.0970	2.1686	3.7291		1.7779	1.7779	2.5059	2.5059	4.5422
H5	1.0968	2.1785	2.9371	1.7779		1.7779	2.5161	3.0820	4.0362
H6	1.0968	2.1785	2.9371	1.7779	1.7779		3.0820	2.5161	4.0362
H7	2.1669	1.0950	2.4276	2.5059	2.5161	3.0820		1.7818	2.6352
H8	2.1669	1.0950	2.4276	2.5059	3.0820	2.5161	1.7818		2.6352
H9	3.7241	2.3868	1.3405	4.5422	4.0362	4.0362	2.6352	2.6352

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: CCSD(T)/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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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	108.940	C1	C2	H7	110.094
C1	C2	H8	110.094	C2	C1	H4	110.113
C2	C1	H5	110.901	C2	C1	H6	110.901
C2	S3	H9	96.304	S3	C2	H7	109.403
S3	C2	H8	109.403	H4	C1	H5	108.277
H4	C1	H6	108.277	H5	C1	H6	108.282
H7	C2	H8	108.893

	hartrees
Energy at 0K	-477.293946
Energy at 298.15K
HF Energy	-476.784792
Nuclear repulsion energy	107.002485

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3133	3022
2	A	3115	3005
3	A	3105	2995
4	A	3069	2961
5	A	3036	2929
6	A	2730	2634
7	A	1505	1452
8	A	1500	1447
9	A	1484	1431
10	A	1431	1380
11	A	1343	1296
12	A	1297	1251
13	A	1146	1105
14	A	1085	1047
15	A	1004	969
16	A	894	863
17	A	756	729
18	A	683	658
19	A	336	324
20	A	283	273
21	A	217	210

Atom	x (Å)	y (Å)	z (Å)
C1	1.635	-0.354	-0.054
C2	0.494	0.654	0.090
S3	-1.164	-0.100	-0.077
H4	2.606	0.155	0.004
H5	1.594	-1.106	0.744
H6	1.568	-0.878	-1.015
H7	0.558	1.184	1.046
H8	0.544	1.405	-0.708
H9	-1.020	-0.956	0.946

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5296	2.8098	1.0984	1.0974	1.0959	2.1762	2.1706	2.9001
C2	1.5296		1.8286	2.1728	2.1765	2.1728	1.0953	1.0962	2.3700
S3	2.8098	1.8286		3.7795	3.0477	2.9908	2.4243	2.3621	1.3412
H4	1.0984	2.1728	3.7795		1.7781	1.7837	2.5181	2.5149	3.9079
H5	1.0974	2.1765	3.0477	1.7781		1.7738	2.5314	3.0846	2.6260
H6	1.0959	2.1728	2.9908	1.7837	1.7738		3.0851	2.5207	3.2481
H7	2.1762	1.0953	2.4243	2.5181	2.5314	3.0851		1.7676	2.6609
H8	2.1706	1.0962	2.3621	2.5149	3.0846	2.5207	1.7676		3.2793
H9	2.9001	2.3700	1.3412	3.9079	2.6260	3.2481	2.6609	3.2793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.283	C1	C2	H7	110.918
C1	C2	H8	110.417	C2	C1	H4	110.466
C2	C1	H5	110.820	C2	C1	H6	110.614
C2	S3	H9	95.547	S3	C2	H7	109.444
S3	C2	H8	104.947	H4	C1	H5	108.153
H4	C1	H6	108.756	H5	C1	H6	107.945
H7	C2	H8	107.523

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: CCSD(T)/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)