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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	-474.779960
Energy at 298.15K
HF Energy	-474.456354
Nuclear repulsion energy	106.780462

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3003	17.64
2	A'	3116	2954	16.13
3	A'	3093	2932	12.44
4	A'	2780	2636	10.69
5	A'	1605	1522	3.59
6	A'	1587	1505	5.47
7	A'	1500	1422	6.29
8	A'	1383	1311	30.76
9	A'	1154	1094	2.88
10	A'	1006	954	4.18
11	A'	889	843	1.90
12	A'	683	647	1.02
13	A'	322	305	2.83
14	A"	3182	3016	24.22
15	A"	3160	2995	0.01
16	A"	1597	1514	8.30
17	A"	1347	1277	0.63
18	A"	1118	1059	0.11
19	A"	837	794	4.97
20	A"	264	250	1.81
21	A"	195	184	23.58

Atom	x (Å)	y (Å)	z (Å)
C1	1.539	0.674	0.000
C2	0.000	0.837	0.000
S3	-0.769	-0.833	0.000
H4	2.016	1.660	0.000
H5	1.866	0.127	0.889
H6	1.866	0.127	-0.889
H7	-0.318	1.385	0.890
H8	-0.318	1.385	-0.890
H9	-2.043	-0.424	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5477	2.7567	1.0948	1.0941	1.0941	2.1790	2.1790	3.7471
C2	1.5477		1.8391	2.1772	2.1855	2.1855	1.0928	1.0928	2.4014
S3	2.7567	1.8391		3.7377	2.9415	2.9415	2.4327	2.4327	1.3387
H4	1.0948	2.1772	3.7377		1.7786	1.7786	2.5132	2.5132	4.5629
H5	1.0941	2.1855	2.9415	1.7786		1.7782	2.5207	3.0854	4.0466
H6	1.0941	2.1855	2.9415	1.7786	1.7782		3.0854	2.5207	4.0466
H7	2.1790	1.0928	2.4327	2.5132	2.5207	3.0854		1.7805	2.6538
H8	2.1790	1.0928	2.4327	2.5132	3.0854	2.5207	1.7805		2.6538
H9	3.7471	2.4014	1.3387	4.5629	4.0466	4.0466	2.6538	2.6538

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: MP2=FULL/3-21G*

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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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.664	C1	C2	H7	110.026
C1	C2	H8	110.026	C2	C1	H4	109.769
C2	C1	H5	110.459	C2	C1	H6	110.459
C2	S3	H9	96.907	S3	C2	H7	109.499
S3	C2	H8	109.499	H4	C1	H5	108.699
H4	C1	H6	108.699	H5	C1	H6	108.710
H7	C2	H8	109.111

	hartrees
Energy at 0K	-474.780834
Energy at 298.15K	-474.787264
HF Energy	-474.456849
Nuclear repulsion energy	106.593346

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3182	3017	21.11
2	A	3162	2998	9.51
3	A	3152	2988	13.60
4	A	3114	2952	10.71
5	A	3086	2926	15.41
6	A	2779	2634	9.44
7	A	1601	1518	3.15
8	A	1595	1512	9.52
9	A	1576	1494	3.85
10	A	1499	1421	5.12
11	A	1384	1312	14.84
12	A	1356	1286	3.02
13	A	1187	1125	10.21
14	A	1113	1055	2.20
15	A	985	934	4.45
16	A	930	881	10.60
17	A	778	738	2.59
18	A	671	636	3.74
19	A	345	327	1.71
20	A	274	260	4.04
21	A	237	224	21.26

Atom	x (Å)	y (Å)	z (Å)
C1	1.646	-0.359	-0.052
C2	0.494	0.661	0.088
S3	-1.167	-0.104	-0.079
H4	2.613	0.153	0.011
H5	1.597	-1.106	0.747
H6	1.578	-0.876	-1.014
H7	0.556	1.191	1.042
H8	0.546	1.403	-0.714
H9	-1.057	-0.916	0.979

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5452	2.8255	1.0959	1.0949	1.0933	2.1886	2.1805	2.9463
C2	1.5452		1.8367	2.1802	2.1845	2.1792	1.0931	1.0942	2.3845
S3	2.8255	1.8367		3.7902	3.0546	3.0007	2.4299	2.3687	1.3388
H4	1.0959	2.1802	3.7902		1.7775	1.7831	2.5243	2.5218	3.9432
H5	1.0949	2.1845	3.0546	1.7775		1.7756	2.5391	3.0878	2.6708
H6	1.0933	2.1792	3.0007	1.7831	1.7756		3.0888	2.5196	3.3032
H7	2.1886	1.0931	2.4299	2.5243	2.5391	3.0888		1.7686	2.6546
H8	2.1805	1.0942	2.3687	2.5218	3.0878	2.5196	1.7686		3.2887
H9	2.9463	2.3845	1.3388	3.9432	2.6708	3.3032	2.6546	3.2887

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.048	C1	C2	H7	110.940
C1	C2	H8	110.232	C2	C1	H4	110.111
C2	C1	H5	110.502	C2	C1	H6	110.184
C2	S3	H9	96.073	S3	C2	H7	109.437
S3	C2	H8	104.994	H4	C1	H5	108.448
H4	C1	H6	109.078	H5	C1	H6	108.471
H7	C2	H8	107.912

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: MP2=FULL/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)