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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	-477.372232
Energy at 298.15K
HF Energy	-476.798693
Nuclear repulsion energy	107.696004

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3134	2956	22.88
2	A'	3083	2907	18.01
3	A'	3058	2884	18.59
4	A'	2720	2565	3.39
5	A'	1528	1441	2.39
6	A'	1518	1431	2.96
7	A'	1438	1356	2.55
8	A'	1325	1250	27.64
9	A'	1131	1067	1.33
10	A'	1014	957	2.19
11	A'	882	832	1.27
12	A'	702	663	0.81
13	A'	309	291	1.65
14	A"	3145	2966	22.79
15	A"	3123	2945	0.86
16	A"	1519	1432	8.18
17	A"	1287	1214	0.29
18	A"	1065	1004	0.45
19	A"	798	752	2.45
20	A"	258	243	1.30
21	A"	181	171	12.82

Atom	x (Å)	y (Å)	z (Å)
C1	1.517	0.676	0.000
C2	0.000	0.829	0.000
S3	-0.757	-0.829	0.000
H4	1.993	1.656	0.000
H5	1.854	0.132	0.884
H6	1.854	0.132	-0.884
H7	-0.328	1.372	0.885
H8	-0.328	1.372	-0.885
H9	-2.035	-0.431	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5242	2.7261	1.0906	1.0907	1.0907	2.1613	2.1613	3.7195
C2	1.5242		1.8223	2.1584	2.1685	2.1685	1.0892	1.0892	2.3930
S3	2.7261	1.8223		3.7069	2.9190	2.9190	2.4110	2.4110	1.3382
H4	1.0906	2.1584	3.7069		1.7672	1.7672	2.5006	2.5006	4.5368
H5	1.0907	2.1685	2.9190	1.7672		1.7672	2.5097	3.0702	4.0271
H6	1.0907	2.1685	2.9190	1.7672	1.7672		3.0702	2.5097	4.0271
H7	2.1613	1.0892	2.4110	2.5006	2.5097	3.0702		1.7699	2.6359
H8	2.1613	1.0892	2.4110	2.5006	3.0702	2.5097	1.7699		2.6359
H9	3.7195	2.3930	1.3382	4.5368	4.0271	4.0271	2.6359	2.6359

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: CCSD/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	108.772	C1	C2	H7	110.478
C1	C2	H8	110.478	C2	C1	H4	110.164
C2	C1	H5	110.964	C2	C1	H6	110.964
C2	S3	H9	97.247	S3	C2	H7	109.205
S3	C2	H8	109.205	H4	C1	H5	108.218
H4	C1	H6	108.218	H5	C1	H6	108.216
H7	C2	H8	108.680

	hartrees
Energy at 0K	-477.373023
Energy at 298.15K
HF Energy	-476.799328
Nuclear repulsion energy	107.452733

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3146	2967	24.29
2	A	3126	2948	14.75
3	A	3118	2941	14.12
4	A	3081	2905	12.28
5	A	3052	2878	22.99
6	A	2715	2560	2.95
7	A	1523	1436	2.50
8	A	1517	1431	8.84
9	A	1504	1419	1.28
10	A	1437	1356	3.23
11	A	1334	1258	17.70
12	A	1301	1227	2.01
13	A	1142	1077	6.94
14	A	1086	1025	0.26
15	A	1008	951	4.56
16	A	891	840	5.24
17	A	748	705	1.26
18	A	688	649	2.18
19	A	336	316	1.07
20	A	263	248	1.16
21	A	216	204	12.28

Atom	x (Å)	y (Å)	z (Å)
C1	1.633	-0.351	-0.053
C2	0.491	0.647	0.090
S3	-1.158	-0.101	-0.080
H4	2.596	0.158	0.028
H5	1.586	-1.109	0.730
H6	1.587	-0.858	-1.016
H7	0.546	1.177	1.040
H8	0.533	1.396	-0.702
H9	-1.063	-0.924	0.972

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5226	2.8017	1.0923	1.0910	1.0897	2.1696	2.1638	2.9406
C2	1.5226		1.8181	2.1616	2.1661	2.1649	1.0895	1.0907	2.3790
S3	2.8017	1.8181		3.7640	3.0333	2.9970	2.4060	2.3422	1.3387
H4	1.0923	2.1616	3.7640		1.7661	1.7720	2.5027	2.5140	3.9309
H5	1.0910	2.1661	3.0333	1.7661		1.7641	2.5305	3.0718	2.6669
H6	1.0897	2.1649	2.9970	1.7720	1.7641		3.0740	2.5081	3.3137
H7	2.1696	1.0895	2.4060	2.5027	2.5305	3.0740		1.7553	2.6469
H8	2.1638	1.0907	2.3422	2.5140	3.0718	2.5081	1.7553		3.2757
H9	2.9406	2.3790	1.3387	3.9309	2.6669	3.3137	2.6469	3.2757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.702	C1	C2	H7	111.242
C1	C2	H8	110.704	C2	C1	H4	110.439
C2	C1	H5	110.872	C2	C1	H6	110.849
C2	S3	H9	96.631	S3	C2	H7	109.099
S3	C2	H8	104.462	H4	C1	H5	107.987
H4	C1	H6	108.607	H5	C1	H6	107.988
H7	C2	H8	107.236

All results from a given calculation for CH3CH2SH (ethanethiol)

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

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)