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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	-477.257276
Energy at 298.15K	-477.263586
HF Energy	-476.757314
Nuclear repulsion energy	107.768269

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3206	3028	10.68
2	A'	3135	2961	14.42
3	A'	3111	2939	11.30
4	A'	2787	2632	1.20
5	A'	1533	1448	2.03
6	A'	1516	1432	3.28
7	A'	1431	1351	3.13
8	A'	1317	1244	32.42
9	A'	1131	1068	1.95
10	A'	1019	962	2.86
11	A'	875	826	1.42
12	A'	711	672	0.70
13	A'	306	289	2.15
14	A"	3216	3038	12.50
15	A"	3194	3016	0.16
16	A"	1524	1439	7.48
17	A"	1286	1214	0.62
18	A"	1063	1004	0.28
19	A"	799	755	3.55
20	A"	266	251	2.10
21	A"	193	182	18.40

Atom	x (Å)	y (Å)	z (Å)
C1	1.514	0.668	0.000
C2	0.000	0.831	0.000
S3	-0.756	-0.826	0.000
H4	1.991	1.650	0.000
H5	1.849	0.124	0.884
H6	1.849	0.124	-0.884
H7	-0.327	1.374	0.887
H8	-0.327	1.374	-0.887
H9	-2.028	-0.415	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5228	2.7178	1.0910	1.0908	1.0908	2.1618	2.1618	3.7042
C2	1.5228		1.8213	2.1527	2.1676	2.1676	1.0903	1.0903	2.3802
S3	2.7178	1.8213		3.6979	2.9100	2.9100	2.4109	2.4109	1.3370
H4	1.0910	2.1527	3.6979		1.7690	1.7690	2.4967	2.4967	4.5183
H5	1.0908	2.1676	2.9100	1.7690		1.7686	2.5087	3.0710	4.0126
H6	1.0908	2.1676	2.9100	1.7690	1.7686		3.0710	2.5087	4.0126
H7	2.1618	1.0903	2.4109	2.4967	2.5087	3.0710		1.7741	2.6236
H8	2.1618	1.0903	2.4109	2.4967	3.0710	2.5087	1.7741		2.6236
H9	3.7042	2.3802	1.3370	4.5183	4.0126	4.0126	2.6236	2.6236

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: MP2/6-31G(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	108.392	C1	C2	H7	110.551
C1	C2	H8	110.551	C2	C1	H4	109.784
C2	C1	H5	110.981	C2	C1	H6	110.981
C2	S3	H9	96.610	S3	C2	H7	109.211
S3	C2	H8	109.211	H4	C1	H5	108.343
H4	C1	H6	108.343	H5	C1	H6	108.325
H7	C2	H8	108.901

	hartrees
Energy at 0K	-477.257987
Energy at 298.15K	-477.264354
HF Energy	-476.757825
Nuclear repulsion energy	107.470526

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3218	3040	11.85
2	A	3197	3020	11.18
3	A	3189	3012	4.45
4	A	3134	2960	9.22
5	A	3105	2933	14.78
6	A	2783	2629	0.91
7	A	1528	1443	2.11
8	A	1522	1437	8.45
9	A	1504	1421	1.34
10	A	1429	1350	3.13
11	A	1325	1251	20.53
12	A	1299	1227	2.76
13	A	1139	1076	7.58
14	A	1088	1027	0.28
15	A	1011	955	5.70
16	A	885	835	7.45
17	A	750	708	1.79
18	A	693	654	2.92
19	A	334	315	1.65
20	A	271	256	2.11
21	A	220	208	16.91

Atom	x (Å)	y (Å)	z (Å)
C1	1.630	-0.351	-0.053
C2	0.492	0.648	0.090
S3	-1.158	-0.101	-0.078
H4	2.595	0.156	0.017
H5	1.588	-1.104	0.736
H6	1.575	-0.865	-1.013
H7	0.547	1.183	1.038
H8	0.531	1.396	-0.705
H9	-1.048	-0.934	0.962

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5221	2.7994	1.0924	1.0911	1.0898	2.1726	2.1650	2.9227
C2	1.5221		1.8195	2.1612	2.1656	2.1631	1.0903	1.0914	2.3738
S3	2.7994	1.8195		3.7627	3.0343	2.9870	2.4084	2.3414	1.3370
H4	1.0924	2.1612	3.7627		1.7664	1.7734	2.5085	2.5137	3.9182
H5	1.0911	2.1656	3.0343	1.7664		1.7646	2.5307	3.0728	2.6508
H6	1.0898	2.1631	2.9870	1.7734	1.7646		3.0754	2.5094	3.2831
H7	2.1726	1.0903	2.4084	2.5085	2.5307	3.0754		1.7565	2.6514
H8	2.1650	1.0914	2.3414	2.5137	3.0728	2.5094	1.7565		3.2705
H9	2.9227	2.3738	1.3370	3.9182	2.6508	3.2831	2.6514	3.2705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.511	C1	C2	H7	111.462
C1	C2	H8	110.789	C2	C1	H4	110.431
C2	C1	H5	110.857	C2	C1	H6	110.735
C2	S3	H9	96.336	S3	C2	H7	109.142
S3	C2	H8	104.289	H4	C1	H5	107.989
H4	C1	H6	108.716	H5	C1	H6	108.020
H7	C2	H8	107.237

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: MP2/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)