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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	-477.237875
Energy at 298.15K
HF Energy	-476.771241
Nuclear repulsion energy	107.042397

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3104	2989
2	A'	3050	2937
3	A'	3028	2915
4	A'	2588	2492
5	A'	1525	1469
6	A'	1511	1455
7	A'	1442	1389
8	A'	1344	1294
9	A'	1129	1087
10	A'	1012	974
11	A'	874	841
12	A'	690	664
13	A'	310	298
14	A"	3116	3000
15	A"	3094	2979
16	A"	1515	1459
17	A"	1290	1242
18	A"	1078	1038
19	A"	801	771
20	A"	269	259
21	A"	157	151

Atom	x (Å)	y (Å)	z (Å)
C1	1.522	0.683	0.000
C2	0.000	0.833	0.000
S3	-0.760	-0.837	0.000
H4	2.000	1.671	0.000
H5	1.864	0.138	0.889
H6	1.864	0.138	-0.889
H7	-0.327	1.382	0.891
H8	-0.327	1.382	-0.891
H9	-2.047	-0.419	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5297	2.7423	1.0974	1.0971	1.0971	2.1678	2.1678	3.7361
C2	1.5297		1.8345	2.1689	2.1788	2.1788	1.0960	1.0960	2.3999
S3	2.7423	1.8345		3.7296	2.9373	2.9373	2.4295	2.4295	1.3532
H4	1.0974	2.1689	3.7296		1.7770	1.7770	2.5084	2.5084	4.5556
H5	1.0971	2.1788	2.9373	1.7770		1.7774	2.5189	3.0840	4.0497
H6	1.0971	2.1788	2.9373	1.7770	1.7774		3.0840	2.5189	4.0497
H7	2.1678	1.0960	2.4295	2.5084	2.5189	3.0840		1.7814	2.6453
H8	2.1678	1.0960	2.4295	2.5084	3.0840	2.5189	1.7814		2.6453
H9	3.7361	2.3999	1.3532	4.5556	4.0497	4.0497	2.6453	2.6453

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: QCISD(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	108.869	C1	C2	H7	110.214
C1	C2	H8	110.214	C2	C1	H4	110.211
C2	C1	H5	111.015	C2	C1	H6	111.015
C2	S3	H9	96.510	S3	C2	H7	109.403
S3	C2	H8	109.403	H4	C1	H5	108.144
H4	C1	H6	108.144	H5	C1	H6	108.209
H7	C2	H8	108.722

	hartrees
Energy at 0K	-477.238816
Energy at 298.15K
HF Energy	-476.771749
Nuclear repulsion energy	106.848603

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3117	3002
2	A	3098	2983
3	A	3089	2974
4	A	3051	2938
5	A	3021	2908
6	A	2581	2485
7	A	1519	1462
8	A	1514	1457
9	A	1499	1443
10	A	1441	1387
11	A	1347	1296
12	A	1302	1253
13	A	1148	1105
14	A	1088	1048
15	A	1004	966
16	A	886	853
17	A	748	720
18	A	679	653
19	A	335	323
20	A	277	266
21	A	212	204

Atom	x (Å)	y (Å)	z (Å)
C1	1.638	-0.353	-0.054
C2	0.495	0.651	0.090
S3	-1.164	-0.102	-0.081
H4	2.609	0.158	0.006
H5	1.602	-1.108	0.743
H6	1.577	-0.876	-1.015
H7	0.555	1.182	1.048
H8	0.544	1.405	-0.704
H9	-1.057	-0.921	0.992

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5285	2.8138	1.0989	1.0977	1.0962	2.1777	2.1710	2.9458
C2	1.5285		1.8297	2.1728	2.1785	2.1735	1.0962	1.0970	2.3855
S3	2.8138	1.8297		3.7833	3.0570	2.9978	2.4240	2.3619	1.3540
H4	1.0989	2.1728	3.7833		1.7770	1.7825	2.5204	2.5151	3.9464
H5	1.0977	2.1785	3.0570	1.7770		1.7736	2.5363	3.0872	2.6773
H6	1.0962	2.1735	2.9978	1.7825	1.7736		3.0877	2.5233	3.3116
H7	2.1777	1.0962	2.4240	2.5204	2.5363	3.0877		1.7661	2.6502
H8	2.1710	1.0970	2.3619	2.5151	3.0872	2.5233	1.7661		3.2943
H9	2.9458	2.3855	1.3540	3.9464	2.6773	3.3116	2.6502	3.2943

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.534	C1	C2	H7	111.064
C1	C2	H8	110.479	C2	C1	H4	110.509
C2	C1	H5	111.029	C2	C1	H6	110.732
C2	S3	H9	95.903	S3	C2	H7	109.310
S3	C2	H8	104.831	H4	C1	H5	107.987
H4	C1	H6	108.597	H5	C1	H6	107.884
H7	C2	H8	107.271

All results from a given calculation for CH3CH2SH (ethanethiol)

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

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)