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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	-477.406225
Energy at 298.15K
HF Energy	-476.801562
Nuclear repulsion energy	107.549328

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3121	3121
2	A'	3071	3071
3	A'	3044	3044
4	A'	2717	2717
5	A'	1508	1508
6	A'	1495	1495
7	A'	1416	1416
8	A'	1302	1302
9	A'	1114	1114
10	A'	1001	1001
11	A'	864	864
12	A'	687	687
13	A'	302	302
14	A"	3133	3133
15	A"	3110	3110
16	A"	1498	1498
17	A"	1271	1271
18	A"	1045	1045
19	A"	787	787
20	A"	250	250
21	A"	176	176

Atom	x (Å)	y (Å)	z (Å)
C1	1.517	0.675	0.000
C2	0.000	0.834	0.000
S3	-0.757	-0.830	0.000
H4	1.999	1.654	0.000
H5	1.851	0.128	0.884
H6	1.851	0.128	-0.884
H7	-0.327	1.377	0.886
H8	-0.327	1.377	-0.886
H9	-2.033	-0.428	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5258	2.7276	1.0913	1.0914	1.0914	2.1638	2.1638	3.7177
C2	1.5258		1.8286	2.1605	2.1691	2.1691	1.0896	1.0896	2.3928
S3	2.7276	1.8286		3.7106	2.9158	2.9158	2.4169	2.4169	1.3379
H4	1.0913	2.1605	3.7106		1.7697	1.7697	2.5048	2.5048	4.5376
H5	1.0914	2.1691	2.9158	1.7697		1.7682	2.5105	3.0720	4.0217
H6	1.0914	2.1691	2.9158	1.7697	1.7682		3.0720	2.5105	4.0217
H7	2.1638	1.0896	2.4169	2.5048	2.5105	3.0720		1.7727	2.6364
H8	2.1638	1.0896	2.4169	2.5048	3.0720	2.5105	1.7727		2.6364
H9	3.7177	2.3928	1.3379	4.5376	4.0217	4.0217	2.6364	2.6364

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: CCSD(T)/Def2TZVPP

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	108.468	C1	C2	H7	110.541
C1	C2	H8	110.541	C2	C1	H4	110.176
C2	C1	H5	110.849	C2	C1	H6	110.849
C2	S3	H9	96.945	S3	C2	H7	109.199
S3	C2	H8	109.199	H4	C1	H5	108.342
H4	C1	H6	108.342	H5	C1	H6	108.196
H7	C2	H8	108.868

	hartrees
Energy at 0K	-477.406998
Energy at 298.15K
HF Energy	-476.802050
Nuclear repulsion energy	107.270922

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3132	3132
2	A	3112	3112
3	A	3104	3104
4	A	3068	3068
5	A	3036	3036
6	A	2706	2706
7	A	1502	1502
8	A	1496	1496
9	A	1479	1479
10	A	1415	1415
11	A	1311	1311
12	A	1285	1285
13	A	1124	1124
14	A	1071	1071
15	A	992	992
16	A	874	874
17	A	737	737
18	A	671	671
19	A	328	328
20	A	257	257
21	A	209	209

Atom	x (Å)	y (Å)	z (Å)
C1	1.634	-0.352	-0.053
C2	0.495	0.650	0.090
S3	-1.161	-0.101	-0.079
H4	2.600	0.155	0.010
H5	1.591	-1.101	0.740
H6	1.573	-0.872	-1.010
H7	0.551	1.181	1.040
H8	0.534	1.397	-0.705
H9	-1.051	-0.932	0.966

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5243	2.8059	1.0930	1.0919	1.0906	2.1726	2.1668	2.9297
C2	1.5243		1.8251	2.1644	2.1661	2.1651	1.0900	1.0914	2.3785
S3	2.8059	1.8251		3.7703	3.0403	2.9889	2.4131	2.3469	1.3389
H4	1.0930	2.1644	3.7703		1.7690	1.7748	2.5125	2.5142	3.9275
H5	1.0919	2.1661	3.0403	1.7690		1.7659	2.5261	3.0736	2.6573
H6	1.0906	2.1651	2.9889	1.7748	1.7659		3.0759	2.5137	3.2853
H7	2.1726	1.0900	2.4131	2.5125	2.5261	3.0759		1.7579	2.6526
H8	2.1668	1.0914	2.3469	2.5142	3.0736	2.5137	1.7579		3.2751
H9	2.9297	2.3785	1.3389	3.9275	2.6573	3.2853	2.6526	3.2751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.504	C1	C2	H7	111.324
C1	C2	H8	110.780	C2	C1	H4	110.489
C2	C1	H5	110.693	C2	C1	H6	110.690
C2	S3	H9	96.269	S3	C2	H7	109.134
S3	C2	H8	104.328	H4	C1	H5	108.119
H4	C1	H6	108.741	H5	C1	H6	108.023
H7	C2	H8	107.381

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: CCSD(T)/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)