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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	-477.221697
Energy at 298.15K	-477.227943
HF Energy	-476.769567
Nuclear repulsion energy	106.851298

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3032	18.29
2	A'	3096	2969	20.50
3	A'	3067	2941	18.34
4	A'	2747	2635	2.24
5	A'	1492	1431	1.90
6	A'	1480	1419	2.45
7	A'	1396	1338	3.24
8	A'	1293	1240	30.56
9	A'	1115	1070	1.07
10	A'	1008	966	3.09
11	A'	855	820	0.98
12	A'	689	661	1.25
13	A'	307	294	2.01
14	A"	3172	3042	20.12
15	A"	3151	3022	0.39
16	A"	1483	1422	8.32
17	A"	1263	1211	0.40
18	A"	1047	1004	0.61
19	A"	787	754	2.51
20	A"	258	248	0.87
21	A"	170	164	15.03

Atom	x (Å)	y (Å)	z (Å)
C1	1.522	0.684	0.000
C2	0.000	0.840	0.000
S3	-0.759	-0.839	0.000
H4	2.003	1.674	0.000
H5	1.860	0.135	0.893
H6	1.860	0.135	-0.893
H7	-0.333	1.384	0.896
H8	-0.333	1.384	-0.896
H9	-2.048	-0.437	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5297	2.7419	1.1011	1.1011	1.1011	2.1754	2.1754	3.7415
C2	1.5297		1.8422	2.1699	2.1801	2.1801	1.0997	1.0997	2.4134
S3	2.7419	1.8422		3.7339	2.9329	2.9329	2.4343	2.4343	1.3505
H4	1.1011	2.1699	3.7339		1.7848	1.7848	2.5186	2.5186	4.5682
H5	1.1011	2.1801	2.9329	1.7848		1.7854	2.5237	3.0931	4.0492
H6	1.1011	2.1801	2.9329	1.7848	1.7854		3.0931	2.5237	4.0492
H7	2.1754	1.0997	2.4343	2.5186	2.5237	3.0931		1.7912	2.6572
H8	2.1754	1.0997	2.4343	2.5186	3.0931	2.5237	1.7912		2.6572
H9	3.7415	2.4134	1.3505	4.5682	4.0492	4.0492	2.6572	2.6572

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: MP2/aug-cc-pVDZ

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	108.460	C1	C2	H7	110.592
C1	C2	H8	110.592	C2	C1	H4	110.073
C2	C1	H5	110.881	C2	C1	H6	110.881
C2	S3	H9	97.009	S3	C2	H7	109.057
S3	C2	H8	109.057	H4	C1	H5	108.287
H4	C1	H6	108.287	H5	C1	H6	108.346
H7	C2	H8	109.051

	hartrees
Energy at 0K	-477.222512
Energy at 298.15K	-477.228832
HF Energy	-476.770084
Nuclear repulsion energy	106.582914

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3173	3043	21.08
2	A	3153	3023	11.38
3	A	3145	3017	13.94
4	A	3094	2967	14.61
5	A	3060	2935	22.39
6	A	2740	2627	2.13
7	A	1485	1425	2.02
8	A	1480	1420	9.17
9	A	1465	1404	0.82
10	A	1394	1337	3.69
11	A	1299	1245	19.46
12	A	1276	1223	3.38
13	A	1119	1073	5.32
14	A	1077	1033	0.93
15	A	997	957	5.76
16	A	866	831	5.16
17	A	739	709	1.31
18	A	674	646	3.21
19	A	331	318	1.03
20	A	264	253	1.12
21	A	208	199	13.93

Atom	x (Å)	y (Å)	z (Å)
C1	1.640	-0.356	-0.053
C2	0.502	0.653	0.090
S3	-1.167	-0.102	-0.081
H4	2.616	0.153	0.018
H5	1.592	-1.115	0.743
H6	1.581	-0.874	-1.022
H7	0.555	1.188	1.050
H8	0.542	1.406	-0.713
H9	-1.069	-0.915	0.994

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5280	2.8187	1.1028	1.1015	1.1002	2.1861	2.1787	2.9581
C2	1.5280		1.8390	2.1737	2.1776	2.1756	1.1002	1.1015	2.3965
S3	2.8187	1.8390		3.7925	3.0524	3.0058	2.4303	2.3649	1.3513
H4	1.1028	2.1737	3.7925		1.7841	1.7907	2.5264	2.5309	3.9590
H5	1.1015	2.1776	3.0524	1.7841		1.7821	2.5447	3.0952	2.6805
H6	1.1002	2.1756	3.0058	1.7907	1.7821		3.0980	2.5246	3.3306
H7	2.1861	1.1002	2.4303	2.5264	2.5447	3.0980		1.7759	2.6581
H8	2.1787	1.1015	2.3649	2.5309	3.0952	2.5246	1.7759		3.3010
H9	2.9581	2.3965	1.3513	3.9590	2.6805	3.3306	2.6581	3.3010

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.355	C1	C2	H7	111.524
C1	C2	H8	110.852	C2	C1	H4	110.384
C2	C1	H5	110.773	C2	C1	H6	110.689
C2	S3	H9	96.182	S3	C2	H7	108.944
S3	C2	H8	104.247	H4	C1	H5	108.073
H4	C1	H6	108.758	H5	C1	H6	108.080
H7	C2	H8	107.524

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: MP2/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)