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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	-477.774840
Energy at 298.15K
HF Energy	-476.807324
Nuclear repulsion energy	108.236408

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3023	15.06
2	A'	3112	2960	18.44
3	A'	3086	2935	15.34
4	A'	2780	2644	1.45
5	A'	1521	1446	2.42
6	A'	1505	1431	2.82
7	A'	1417	1348	4.14
8	A'	1306	1242	26.92
9	A'	1126	1071	1.61
10	A'	1016	966	2.68
11	A'	871	828	1.00
12	A'	708	674	0.57
13	A'	307	292	1.81
14	A"	3187	3031	17.96
15	A"	3165	3010	0.02
16	A"	1511	1437	9.09
17	A"	1280	1217	0.51
18	A"	1057	1005	0.44
19	A"	798	759	2.94
20	A"	262	249	1.69
21	A"	184	175	15.12

Atom	x (Å)	y (Å)	z (Å)
C1	1.508	0.664	0.000
C2	0.000	0.829	0.000
S3	-0.753	-0.822	0.000
H4	1.995	1.636	0.000
H5	1.837	0.118	0.880
H6	1.837	0.118	-0.880
H7	-0.324	1.372	0.883
H8	-0.324	1.372	-0.883
H9	-2.024	-0.424	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5169	2.7052	1.0870	1.0870	1.0870	2.1535	2.1535	3.6955
C2	1.5169		1.8148	2.1520	2.1574	2.1574	1.0859	1.0859	2.3806
S3	2.7052	1.8148		3.6866	2.8918	2.8918	2.4034	2.4034	1.3318
H4	1.0870	2.1520	3.6866		1.7619	1.7619	2.4958	2.4958	4.5161
H5	1.0870	2.1574	2.8918	1.7619		1.7608	2.4984	3.0580	3.9963
H6	1.0870	2.1574	2.8918	1.7619	1.7608		3.0580	2.4984	3.9963
H7	2.1535	1.0859	2.4034	2.4958	2.4984	3.0580		1.7659	2.6257
H8	2.1535	1.0859	2.4034	2.4958	3.0580	2.4984	1.7659		2.6257
H9	3.6955	2.3806	1.3318	4.5161	3.9963	3.9963	2.6257	2.6257

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: MP2=FULL/cc-pCVTZ

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	108.245	C1	C2	H7	110.568
C1	C2	H8	110.568	C2	C1	H4	110.378
C2	C1	H5	110.816	C2	C1	H6	110.816
C2	S3	H9	97.130	S3	C2	H7	109.317
S3	C2	H8	109.317	H4	C1	H5	108.279
H4	C1	H6	108.279	H5	C1	H6	108.180
H7	C2	H8	108.805

	hartrees
Energy at 0K	-477.775623
Energy at 298.15K
HF Energy	-476.807833
Nuclear repulsion energy	107.940610

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3187	3031	17.45
2	A	3168	3013	14.73
3	A	3159	3004	7.06
4	A	3109	2957	12.49
5	A	3079	2928	19.31
6	A	2773	2638	1.42
7	A	1515	1441	2.57
8	A	1509	1435	9.79
9	A	1491	1418	1.53
10	A	1416	1347	4.23
11	A	1315	1251	17.06
12	A	1294	1231	2.41
13	A	1133	1077	6.18
14	A	1084	1031	0.45
15	A	1008	959	5.31
16	A	884	841	5.84
17	A	749	713	1.65
18	A	689	656	2.15
19	A	334	317	1.46
20	A	266	253	1.47
21	A	210	200	13.89

Atom	x (Å)	y (Å)	z (Å)
C1	1.623	-0.350	-0.053
C2	0.490	0.646	0.089
S3	-1.152	-0.100	-0.078
H4	2.586	0.153	0.014
H5	1.578	-1.099	0.734
H6	1.564	-0.864	-1.008
H7	0.546	1.179	1.034
H8	0.528	1.391	-0.702
H9	-1.038	-0.930	0.958

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5150	2.7862	1.0886	1.0874	1.0861	2.1628	2.1560	2.9046
C2	1.5150		1.8113	2.1549	2.1550	2.1535	1.0864	1.0877	2.3604
S3	2.7862	1.8113		3.7479	3.0182	2.9706	2.3994	2.3320	1.3324
H4	1.0886	2.1549	3.7479		1.7608	1.7675	2.5009	2.5061	3.8980
H5	1.0874	2.1550	3.0182	1.7608		1.7577	2.5182	3.0598	2.6306
H6	1.0861	2.1535	2.9706	1.7675	1.7577		3.0626	2.4999	3.2615
H7	2.1628	1.0864	2.3994	2.5009	2.5182	3.0626		1.7498	2.6384
H8	2.1560	1.0877	2.3320	2.5061	3.0598	2.4999	1.7498		3.2553
H9	2.9046	2.3604	1.3324	3.8980	2.6306	3.2615	2.6384	3.2553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.481	C1	C2	H7	111.420
C1	C2	H8	110.793	C2	C1	H4	110.648
C2	C1	H5	110.725	C2	C1	H6	110.687
C2	S3	H9	96.133	S3	C2	H7	109.235
S3	C2	H8	104.316	H4	C1	H5	108.026
H4	C1	H6	108.726	H5	C1	H6	107.935
H7	C2	H8	107.189

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: MP2=FULL/cc-pCVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)