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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	-477.340966
Energy at 298.15K	-477.347290
HF Energy	-476.757388
Nuclear repulsion energy	107.769800

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	2998	16.74
2	A'	3128	2945	16.34
3	A'	3104	2922	14.38
4	A'	2757	2596	4.27
5	A'	1549	1459	1.79
6	A'	1534	1445	2.86
7	A'	1454	1369	2.63
8	A'	1338	1260	32.58
9	A'	1144	1077	1.89
10	A'	1028	968	2.27
11	A'	889	837	1.73
12	A'	712	670	0.70
13	A'	311	293	1.91
14	A"	3196	3010	19.66
15	A"	3174	2989	0.02
16	A"	1542	1451	6.73
17	A"	1306	1230	0.52
18	A"	1075	1012	0.23
19	A"	808	761	3.10
20	A"	262	247	1.68
21	A"	191	180	17.05

Atom	x (Å)	y (Å)	z (Å)
C1	1.514	0.675	0.000
C2	0.000	0.827	0.000
S3	-0.756	-0.829	0.000
H4	1.985	1.658	0.000
H5	1.853	0.134	0.883
H6	1.853	0.134	-0.883
H7	-0.326	1.372	0.884
H8	-0.326	1.372	-0.884
H9	-2.029	-0.419	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5218	2.7229	1.0903	1.0899	1.0899	2.1577	2.1577	3.7086
C2	1.5218		1.8205	2.1520	2.1667	2.1667	1.0886	1.0886	2.3817
S3	2.7229	1.8205		3.7011	2.9177	2.9177	2.4103	2.4103	1.3378
H4	1.0903	2.1520	3.7011		1.7668	1.7668	2.4915	2.4915	4.5202
H5	1.0899	2.1667	2.9177	1.7668		1.7669	2.5065	3.0671	4.0198
H6	1.0899	2.1667	2.9177	1.7668	1.7669		3.0671	2.5065	4.0198
H7	2.1577	1.0886	2.4103	2.4915	2.5065	3.0671		1.7685	2.6249
H8	2.1577	1.0886	2.4103	2.4915	3.0671	2.5065	1.7685		2.6249
H9	3.7086	2.3817	1.3378	4.5202	4.0198	4.0198	2.6249	2.6249

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: CCSD=FULL/6-31G(2df,p)

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	108.783	C1	C2	H7	110.396
C1	C2	H8	110.396	C2	C1	H4	109.847
C2	C1	H5	111.037	C2	C1	H6	111.037
C2	S3	H9	96.704	S3	C2	H7	109.307
S3	C2	H8	109.307	H4	C1	H5	108.264
H4	C1	H6	108.264	H5	C1	H6	108.301
H7	C2	H8	108.634

	hartrees
Energy at 0K	-477.341647
Energy at 298.15K	-477.348029
HF Energy	-476.757897
Nuclear repulsion energy	107.514335

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3198	3011	18.77
2	A	3176	2991	10.98
3	A	3170	2985	10.73
4	A	3127	2945	10.84
5	A	3097	2917	18.19
6	A	2752	2591	3.66
7	A	1545	1454	1.97
8	A	1539	1449	7.48
9	A	1523	1434	1.27
10	A	1453	1368	2.67
11	A	1345	1267	19.87
12	A	1318	1241	2.70
13	A	1152	1085	7.87
14	A	1099	1035	0.24
15	A	1021	962	4.78
16	A	898	845	7.10
17	A	753	709	1.39
18	A	697	656	2.63
19	A	338	318	1.35
20	A	267	251	1.92
21	A	220	207	15.65

Atom	x (Å)	y (Å)	z (Å)
C1	1.632	-0.350	-0.053
C2	0.491	0.645	0.090
S3	-1.158	-0.101	-0.080
H4	2.594	0.159	0.028
H5	1.587	-1.109	0.729
H6	1.588	-0.857	-1.016
H7	0.548	1.178	1.038
H8	0.535	1.395	-0.701
H9	-1.063	-0.922	0.972

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5208	2.8005	1.0917	1.0903	1.0891	2.1674	2.1604	2.9390
C2	1.5208		1.8171	2.1591	2.1651	2.1635	1.0889	1.0899	2.3768
S3	2.8005	1.8171		3.7617	3.0338	2.9974	2.4066	2.3423	1.3381
H4	1.0917	2.1591	3.7617		1.7643	1.7706	2.4978	2.5090	3.9281
H5	1.0903	2.1651	3.0338	1.7643		1.7632	2.5304	3.0690	2.6676
H6	1.0891	2.1635	2.9974	1.7706	1.7632		3.0718	2.5053	3.3139
H7	2.1674	1.0889	2.4066	2.4978	2.5304	3.0718		1.7516	2.6475
H8	2.1604	1.0899	2.3423	2.5090	3.0690	2.5053	1.7516		3.2740
H9	2.9390	2.3768	1.3381	3.9281	2.6676	3.3139	2.6475	3.2740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.775	C1	C2	H7	111.223
C1	C2	H8	110.602	C2	C1	H4	110.394
C2	C1	H5	110.955	C2	C1	H6	110.904
C2	S3	H9	96.579	S3	C2	H7	109.248
S3	C2	H8	104.570	H4	C1	H5	107.916
H4	C1	H6	108.572	H5	C1	H6	107.999
H7	C2	H8	107.016

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: CCSD=FULL/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)