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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	-477.237556
Energy at 298.15K
HF Energy	-476.771253
Nuclear repulsion energy	107.053585

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3105	2989
2	A'	3052	2938
3	A'	3029	2916
4	A'	2588	2491
5	A'	1526	1469
6	A'	1512	1455
7	A'	1443	1389
8	A'	1345	1295
9	A'	1129	1087
10	A'	1012	974
11	A'	874	842
12	A'	690	664
13	A'	310	298
14	A"	3117	3001
15	A"	3095	2979
16	A"	1516	1459
17	A"	1291	1242
18	A"	1078	1038
19	A"	801	771
20	A"	269	259
21	A"	157	152

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	1.381	0.891
H8	-0.327	1.381	-0.891
H9	-2.047	-0.419	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5295	2.7421	1.0974	1.0970	1.0970	2.1676	2.1676	3.7357
C2	1.5295		1.8342	2.1687	2.1786	2.1786	1.0959	1.0959	2.3996
S3	2.7421	1.8342		3.7292	2.9371	2.9371	2.4291	2.4291	1.3532
H4	1.0974	2.1687	3.7292		1.7769	1.7769	2.5080	2.5080	4.5551
H5	1.0970	2.1786	2.9371	1.7769		1.7773	2.5186	3.0837	4.0495
H6	1.0970	2.1786	2.9371	1.7769	1.7773		3.0837	2.5186	4.0495
H7	2.1676	1.0959	2.4291	2.5080	2.5186	3.0837		1.7812	2.6449
H8	2.1676	1.0959	2.4291	2.5080	3.0837	2.5186	1.7812		2.6449
H9	3.7357	2.3996	1.3532	4.5551	4.0495	4.0495	2.6449	2.6449

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	108.875	C1	C2	H7	110.213
C1	C2	H8	110.213	C2	C1	H4	110.208
C2	C1	H5	111.016	C2	C1	H6	111.016
C2	S3	H9	96.508	S3	C2	H7	109.402
S3	C2	H8	109.402	H4	C1	H5	108.144
H4	C1	H6	108.144	H5	C1	H6	108.209
H7	C2	H8	108.719

	hartrees
Energy at 0K	-477.238491
Energy at 298.15K
HF Energy	-476.771763
Nuclear repulsion energy	106.862564

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3119	3002
2	A	3099	2983
3	A	3090	2974
4	A	3053	2939
5	A	3022	2909
6	A	2581	2485
7	A	1519	1462
8	A	1514	1457
9	A	1500	1443
10	A	1441	1387
11	A	1347	1297
12	A	1302	1254
13	A	1148	1105
14	A	1089	1048
15	A	1004	967
16	A	886	853
17	A	748	720
18	A	679	654
19	A	336	323
20	A	277	267
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	0.157	0.011
H5	1.600	-1.110	0.740
H6	1.579	-0.873	-1.017
H7	0.555	1.182	1.048
H8	0.544	1.405	-0.704
H9	-1.056	-0.922	0.991

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5284	2.8134	1.0988	1.0976	1.0961	2.1775	2.1708	2.9447
C2	1.5284		1.8294	2.1726	2.1782	2.1734	1.0961	1.0969	2.3851
S3	2.8134	1.8294		3.7829	3.0546	2.9994	2.4236	2.3617	1.3540
H4	1.0988	2.1726	3.7829		1.7766	1.7825	2.5187	2.5164	3.9441
H5	1.0976	2.1782	3.0546	1.7766		1.7734	2.5374	3.0869	2.6741
H6	1.0961	2.1734	2.9994	1.7825	1.7734		3.0874	2.5218	3.3131
H7	2.1775	1.0961	2.4236	2.5187	2.5374	3.0874		1.7659	2.6502
H8	2.1708	1.0969	2.3617	2.5164	3.0869	2.5218	1.7659		3.2940
H9	2.9447	2.3851	1.3540	3.9441	2.6741	3.3131	2.6502	3.2940

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.533	C1	C2	H7	111.064
C1	C2	H8	110.481	C2	C1	H4	110.510
C2	C1	H5	111.028	C2	C1	H6	110.740
C2	S3	H9	95.899	S3	C2	H7	109.306
S3	C2	H8	104.836	H4	C1	H5	107.972
H4	C1	H6	108.609	H5	C1	H6	107.880
H7	C2	H8	107.268

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)