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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	-477.415595
Energy at 298.15K
HF Energy	-476.807126
Nuclear repulsion energy	107.515843

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3119	3119
2	A'	3067	3067
3	A'	3040	3040
4	A'	2711	2711
5	A'	1510	1510
6	A'	1496	1496
7	A'	1413	1413
8	A'	1301	1301
9	A'	1115	1115
10	A'	1001	1001
11	A'	863	863
12	A'	687	687
13	A'	302	302
14	A"	3130	3130
15	A"	3108	3108
16	A"	1500	1500
17	A"	1271	1271
18	A"	1046	1046
19	A"	789	789
20	A"	252	252
21	A"	176	176

Atom	x (Å)	y (Å)	z (Å)
C1	1.517	0.677	0.000
C2	0.000	0.834	0.000
S3	-0.757	-0.832	0.000
H4	1.999	1.656	0.000
H5	1.851	0.131	0.884
H6	1.851	0.131	-0.884
H7	-0.329	1.376	0.886
H8	-0.329	1.376	-0.886
H9	-2.034	-0.429	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5253	2.7290	1.0915	1.0915	1.0915	2.1639	2.1639	3.7196
C2	1.5253		1.8295	2.1615	2.1686	2.1686	1.0898	1.0898	2.3944
S3	2.7290	1.8295		3.7128	2.9174	2.9174	2.4174	2.4174	1.3390
H4	1.0915	2.1615	3.7128		1.7694	1.7694	2.5064	2.5064	4.5404
H5	1.0915	2.1686	2.9174	1.7694		1.7683	2.5108	3.0721	4.0239
H6	1.0915	2.1686	2.9174	1.7694	1.7683		3.0721	2.5108	4.0239
H7	2.1639	1.0898	2.4174	2.5064	2.5108	3.0721		1.7722	2.6369
H8	2.1639	1.0898	2.4174	2.5064	3.0721	2.5108	1.7722		2.6369
H9	3.7196	2.3944	1.3390	4.5404	4.0239	4.0239	2.6369	2.6369

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: QCISD(T)/cc-pCVTZ

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	108.535	C1	C2	H7	110.575
C1	C2	H8	110.575	C2	C1	H4	110.278
C2	C1	H5	110.849	C2	C1	H6	110.849
C2	S3	H9	96.957	S3	C2	H7	109.167
S3	C2	H8	109.167	H4	C1	H5	108.291
H4	C1	H6	108.291	H5	C1	H6	108.192
H7	C2	H8	108.796

	hartrees
Energy at 0K	-477.416410
Energy at 298.15K
HF Energy	-476.807634
Nuclear repulsion energy	107.257413

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3130	3130
2	A	3111	3111
3	A	3102	3102
4	A	3065	3065
5	A	3033	3033
6	A	2702	2702
7	A	1504	1504
8	A	1498	1498
9	A	1482	1482
10	A	1412	1412
11	A	1310	1310
12	A	1285	1285
13	A	1124	1124
14	A	1071	1071
15	A	993	993
16	A	876	876
17	A	737	737
18	A	671	671
19	A	329	329
20	A	258	258
21	A	206	206

Atom	x (Å)	y (Å)	z (Å)
C1	1.634	-0.352	-0.053
C2	0.495	0.649	0.090
S3	-1.161	-0.101	-0.079
H4	2.600	0.156	0.007
H5	1.594	-1.100	0.741
H6	1.572	-0.873	-1.010
H7	0.550	1.181	1.040
H8	0.534	1.398	-0.704
H9	-1.051	-0.933	0.966

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5237	2.8064	1.0932	1.0920	1.0906	2.1726	2.1667	2.9300
C2	1.5237		1.8255	2.1643	2.1665	2.1646	1.0901	1.0915	2.3788
S3	2.8064	1.8255		3.7710	3.0433	2.9881	2.4127	2.3471	1.3400
H4	1.0932	2.1643	3.7710		1.7689	1.7747	2.5143	2.5133	3.9287
H5	1.0920	2.1665	3.0433	1.7689		1.7656	2.5261	3.0742	2.6597
H6	1.0906	2.1646	2.9881	1.7747	1.7656		3.0760	2.5149	3.2837
H7	2.1726	1.0901	2.4127	2.5143	2.5261	3.0760		1.7576	2.6521
H8	2.1667	1.0915	2.3471	2.5133	3.0742	2.5149	1.7576		3.2757
H9	2.9300	2.3788	1.3400	3.9287	2.6597	3.2837	2.6521	3.2757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.543	C1	C2	H7	111.361
C1	C2	H8	110.807	C2	C1	H4	110.512
C2	C1	H5	110.761	C2	C1	H6	110.692
C2	S3	H9	96.229	S3	C2	H7	109.076
S3	C2	H8	104.313	H4	C1	H5	108.091
H4	C1	H6	108.712	H5	C1	H6	107.983
H7	C2	H8	107.344

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: QCISD(T)/cc-pCVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)