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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	-477.295876
Energy at 298.15K
HF Energy	-476.788626
Nuclear repulsion energy	107.041669

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3138	3022
2	A'	3084	2970
3	A'	3057	2943
4	A'	2731	2630
5	A'	1512	1456
6	A'	1501	1445
7	A'	1440	1387
8	A'	1339	1289
9	A'	1125	1083
10	A'	1007	970
11	A'	871	839
12	A'	685	660
13	A'	306	295
14	A"	3152	3035
15	A"	3129	3013
16	A"	1498	1443
17	A"	1280	1232
18	A"	1061	1022
19	A"	801	771
20	A"	268	258
21	A"	142	136

Atom	x (Å)	y (Å)	z (Å)
C1	1.519	0.696	0.000
C2	0.000	0.836	0.000
S3	-0.758	-0.844	0.000
H4	1.987	1.683	0.000
H5	1.862	0.155	0.885
H6	1.862	0.155	-0.885
H7	-0.329	1.378	0.888
H8	-0.329	1.378	-0.888
H9	-2.036	-0.431	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5250	2.7485	1.0929	1.0927	1.0927	2.1607	2.1607	3.7285
C2	1.5250		1.8433	2.1601	2.1710	2.1710	1.0911	1.0911	2.3977
S3	2.7485	1.8433		3.7314	2.9403	2.9403	2.4313	2.4313	1.3429
H4	1.0929	2.1601	3.7314		1.7704	1.7704	2.4994	2.4994	4.5443
H5	1.0927	2.1710	2.9403	1.7704		1.7709	2.5093	3.0726	4.0394
H6	1.0927	2.1710	2.9403	1.7704	1.7709		3.0726	2.5093	4.0394
H7	2.1607	1.0911	2.4313	2.4994	2.5093	3.0726		1.7754	2.6405
H8	2.1607	1.0911	2.4313	2.4994	3.0726	2.5093	1.7754		2.6405
H9	3.7285	2.3977	1.3429	4.5443	4.0394	4.0394	2.6405	2.6405

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: MP4/TZVP

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	109.005	C1	C2	H7	110.264
C1	C2	H8	110.264	C2	C1	H4	110.106
C2	C1	H5	110.989	C2	C1	H6	110.989
C2	S3	H9	96.351	S3	C2	H7	109.199
S3	C2	H8	109.199	H4	C1	H5	108.200
H4	C1	H6	108.200	H5	C1	H6	108.259
H7	C2	H8	108.888

	hartrees
Energy at 0K	-477.297138
Energy at 298.15K	-477.303520
HF Energy	-476.788984
Nuclear repulsion energy	106.894121

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3152	3035
2	A	3133	3017
3	A	3122	3006
4	A	3084	2970
5	A	3049	2936
6	A	2723	2622
7	A	1507	1451
8	A	1500	1444
9	A	1484	1429
10	A	1439	1385
11	A	1343	1293
12	A	1292	1244
13	A	1138	1096
14	A	1083	1042
15	A	1000	963
16	A	884	851
17	A	752	725
18	A	673	648
19	A	334	322
20	A	280	270
21	A	223	215

Atom	x (Å)	y (Å)	z (Å)
C1	1.636	-0.354	-0.056
C2	0.502	0.653	0.091
S3	-1.169	-0.098	-0.075
H4	2.605	0.151	0.000
H5	1.599	-1.103	0.740
H6	1.568	-0.878	-1.012
H7	0.568	1.179	1.045
H8	0.547	1.401	-0.704
H9	-1.017	-0.979	0.927

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5237	2.8166	1.0945	1.0934	1.0919	2.1689	2.1650	2.8980
C2	1.5237		1.8391	2.1642	2.1696	2.1662	1.0915	1.0922	2.3818
S3	2.8166	1.8391		3.7830	3.0551	2.9955	2.4288	2.3630	1.3437
H4	1.0945	2.1642	3.7830		1.7703	1.7771	2.5102	2.5092	3.9067
H5	1.0934	2.1696	3.0551	1.7703		1.7666	2.5228	3.0759	2.6256
H6	1.0919	2.1662	2.9955	1.7771	1.7666		3.0755	2.5156	3.2331
H7	2.1689	1.0915	2.4288	2.5102	2.5228	3.0755		1.7624	2.6806
H8	2.1650	1.0922	2.3630	2.5092	3.0759	2.5156	1.7624		3.2822
H9	2.8980	2.3818	1.3437	3.9067	2.6256	3.2331	2.6806	3.2822

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.441	C1	C2	H7	110.983
C1	C2	H8	110.636	C2	C1	H4	110.436
C2	C1	H5	110.924	C2	C1	H6	110.743
C2	S3	H9	95.633	S3	C2	H7	109.280
S3	C2	H8	104.540	H4	C1	H5	108.020
H4	C1	H6	108.744	H5	C1	H6	107.878
H7	C2	H8	107.625

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: MP4/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)