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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	-474.763672
Energy at 298.15K	-474.770017
HF Energy	-474.456338
Nuclear repulsion energy	106.773267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3013	17.71
2	A'	3115	2963	16.37
3	A'	3093	2942	12.43
4	A'	2782	2647	10.66
5	A'	1605	1527	3.54
6	A'	1588	1510	5.56
7	A'	1500	1427	6.22
8	A'	1384	1316	30.73
9	A'	1154	1098	2.88
10	A'	1006	957	4.16
11	A'	889	846	1.88
12	A'	684	651	1.01
13	A'	322	306	2.83
14	A"	3181	3026	24.41
15	A"	3159	3005	0.04
16	A"	1597	1519	8.24
17	A"	1347	1282	0.63
18	A"	1119	1064	0.12
19	A"	838	797	4.93
20	A"	264	251	1.74
21	A"	194	184	23.80

Atom	x (Å)	y (Å)	z (Å)
C1	1.540	0.674	0.000
C2	0.000	0.837	0.000
S3	-0.769	-0.833	0.000
H4	2.016	1.659	0.000
H5	1.866	0.126	0.889
H6	1.866	0.126	-0.889
H7	-0.317	1.386	0.890
H8	-0.317	1.386	-0.890
H9	-2.044	-0.423	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5486	2.7572	1.0948	1.0942	1.0942	2.1792	2.1792	3.7480
C2	1.5486		1.8384	2.1776	2.1861	2.1861	1.0930	1.0930	2.4013
S3	2.7572	1.8384		3.7377	2.9420	2.9420	2.4332	2.4332	1.3387
H4	1.0948	2.1776	3.7377		1.7791	1.7791	2.5123	2.5123	4.5632
H5	1.0942	2.1861	2.9420	1.7791		1.7788	2.5208	3.0857	4.0473
H6	1.0942	2.1861	2.9420	1.7791	1.7788		3.0857	2.5208	4.0473
H7	2.1792	1.0930	2.4332	2.5123	2.5208	3.0857		1.7805	2.6550
H8	2.1792	1.0930	2.4332	2.5123	3.0857	2.5208	1.7805		2.6550
H9	3.7480	2.4013	1.3387	4.5632	4.0473	4.0473	2.6550	2.6550

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: MP2/3-21G*

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	108.681	C1	C2	H7	109.967
C1	C2	H8	109.967	C2	C1	H4	109.730
C2	C1	H5	110.438	C2	C1	H6	110.438
C2	S3	H9	96.932	S3	C2	H7	109.569
S3	C2	H8	109.569	H4	C1	H5	108.726
H4	C1	H6	108.726	H5	C1	H6	108.739
H7	C2	H8	109.076

	hartrees
Energy at 0K	-474.764567
Energy at 298.15K	-474.770995
HF Energy	-474.456832
Nuclear repulsion energy	106.566662

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3181	3026	21.24
2	A	3161	3007	9.82
3	A	3152	2998	13.41
4	A	3114	2962	10.79
5	A	3086	2936	15.46
6	A	2780	2645	9.38
7	A	1601	1523	3.13
8	A	1595	1517	9.48
9	A	1576	1499	3.82
10	A	1498	1425	5.07
11	A	1385	1317	14.97
12	A	1357	1290	2.99
13	A	1187	1130	10.14
14	A	1113	1059	2.23
15	A	984	936	4.46
16	A	929	884	10.59
17	A	778	741	2.59
18	A	671	639	3.78
19	A	345	328	1.74
20	A	274	261	3.91
21	A	236	225	21.51

Atom	x (Å)	y (Å)	z (Å)
C1	1.647	-0.359	-0.052
C2	0.494	0.661	0.088
S3	-1.168	-0.104	-0.079
H4	2.613	0.154	0.011
H5	1.598	-1.106	0.747
H6	1.579	-0.875	-1.014
H7	0.556	1.191	1.042
H8	0.547	1.404	-0.713
H9	-1.057	-0.918	0.978

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5457	2.8266	1.0961	1.0951	1.0934	2.1888	2.1808	2.9468
C2	1.5457		1.8371	2.1803	2.1850	2.1798	1.0933	1.0944	2.3850
S3	2.8266	1.8371		3.7912	3.0557	3.0025	2.4304	2.3695	1.3388
H4	1.0961	2.1803	3.7912		1.7777	1.7834	2.5239	2.5216	3.9437
H5	1.0951	2.1850	3.0557	1.7777		1.7759	2.5395	3.0883	2.6714
H6	1.0934	2.1798	3.0025	1.7834	1.7759		3.0893	2.5200	3.3041
H7	2.1888	1.0933	2.4304	2.5239	2.5395	3.0893		1.7687	2.6556
H8	2.1808	1.0944	2.3695	2.5216	3.0883	2.5200	1.7687		3.2895
H9	2.9468	2.3850	1.3388	3.9437	2.6714	3.3041	2.6556	3.2895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.075	C1	C2	H7	110.916
C1	C2	H8	110.216	C2	C1	H4	110.083
C2	C1	H5	110.505	C2	C1	H6	110.191
C2	S3	H9	96.080	S3	C2	H7	109.436
S3	C2	H8	105.020	H4	C1	H5	108.452
H4	C1	H6	109.081	H5	C1	H6	108.483
H7	C2	H8	107.901

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: MP2/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)