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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	-477.164089
Energy at 298.15K	-477.170391
HF Energy	-476.734913
Nuclear repulsion energy	107.174514

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3154	2978	23.92
2	A'	3101	2928	22.67
3	A'	3077	2906	18.51
4	A'	2716	2564	26.96
5	A'	1555	1468	1.67
6	A'	1546	1460	4.52
7	A'	1470	1388	4.60
8	A'	1367	1291	37.12
9	A'	1151	1087	2.60
10	A'	1032	975	1.94
11	A'	896	847	3.25
12	A'	707	667	0.63
13	A'	314	296	2.35
14	A"	3165	2989	32.37
15	A"	3144	2969	0.17
16	A"	1544	1458	7.62
17	A"	1312	1239	0.50
18	A"	1095	1034	0.51
19	A"	815	770	3.44
20	A"	265	250	1.20
21	A"	179	169	20.80

Atom	x (Å)	y (Å)	z (Å)
C1	1.520	0.686	0.000
C2	0.000	0.829	0.000
S3	-0.759	-0.837	0.000
H4	1.987	1.678	0.000
H5	1.864	0.145	0.889
H6	1.864	0.145	-0.889
H7	-0.327	1.379	0.889
H8	-0.327	1.379	-0.889
H9	-2.041	-0.419	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5266	2.7410	1.0966	1.0962	1.0962	2.1636	2.1636	3.7283
C2	1.5266		1.8307	2.1610	2.1753	2.1753	1.0951	1.0951	2.3920
S3	2.7410	1.8307		3.7239	2.9380	2.9380	2.4262	2.4262	1.3485
H4	1.0966	2.1610	3.7239		1.7770	1.7770	2.4970	2.4970	4.5411
H5	1.0962	2.1753	2.9380	1.7770		1.7775	2.5148	3.0795	4.0439
H6	1.0962	2.1753	2.9380	1.7770	1.7775		3.0795	2.5148	4.0439
H7	2.1636	1.0951	2.4262	2.4970	2.5148	3.0795		1.7774	2.6378
H8	2.1636	1.0951	2.4262	2.4970	3.0795	2.5148	1.7774		2.6378
H9	3.7283	2.3920	1.3485	4.5411	4.0439	4.0439	2.6378	2.6378

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: CCSD/6-31G*

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	109.127	C1	C2	H7	110.145
C1	C2	H8	110.145	C2	C1	H4	109.853
C2	C1	H5	111.011	C2	C1	H6	111.011
C2	S3	H9	96.417	S3	C2	H7	109.463
S3	C2	H8	109.463	H4	C1	H5	108.268
H4	C1	H6	108.268	H5	C1	H6	108.341
H7	C2	H8	108.484

	hartrees
Energy at 0K	-477.164894
Energy at 298.15K	-477.171281
HF Energy	-476.735401
Nuclear repulsion energy	106.952884

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3166	2989	29.36
2	A	3147	2972	14.32
3	A	3138	2963	16.47
4	A	3100	2928	15.96
5	A	3070	2899	22.12
6	A	2709	2558	24.33
7	A	1550	1463	2.92
8	A	1543	1457	8.65
9	A	1534	1448	1.60
10	A	1468	1386	3.66
11	A	1372	1295	18.94
12	A	1323	1249	2.68
13	A	1168	1103	12.32
14	A	1107	1045	0.18
15	A	1026	969	4.73
16	A	904	854	8.92
17	A	764	721	1.74
18	A	695	656	2.60
19	A	339	320	2.00
20	A	273	258	2.24
21	A	223	211	18.87

Atom	x (Å)	y (Å)	z (Å)
C1	1.639	-0.352	-0.054
C2	0.495	0.647	0.091
S3	-1.165	-0.099	-0.079
H4	2.605	0.163	0.016
H5	1.602	-1.111	0.737
H6	1.586	-0.867	-1.020
H7	0.557	1.178	1.047
H8	0.544	1.403	-0.701
H9	-1.054	-0.945	0.965

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5254	2.8150	1.0976	1.0968	1.0952	2.1736	2.1670	2.9393
C2	1.5254		1.8279	2.1663	2.1755	2.1715	1.0953	1.0959	2.3867
S3	2.8150	1.8279		3.7805	3.0574	3.0071	2.4216	2.3591	1.3483
H4	1.0976	2.1663	3.7805		1.7744	1.7807	2.5080	2.5096	3.9393
H5	1.0968	2.1755	3.0574	1.7744		1.7736	2.5353	3.0831	2.6712
H6	1.0952	2.1715	3.0071	1.7807	1.7736		3.0841	2.5179	3.3039
H7	2.1736	1.0953	2.4216	2.5080	2.5353	3.0841		1.7620	2.6659
H8	2.1670	1.0959	2.3591	2.5096	3.0831	2.5179	1.7620		3.2927
H9	2.9393	2.3867	1.3483	3.9393	2.6712	3.3039	2.6659	3.2927

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.865	C1	C2	H7	111.007
C1	C2	H8	110.446	C2	C1	H4	110.291
C2	C1	H5	111.069	C2	C1	H6	110.849
C2	S3	H9	96.256	S3	C2	H7	109.296
S3	C2	H8	104.793	H4	C1	H5	107.917
H4	C1	H6	108.593	H5	C1	H6	108.022
H7	C2	H8	107.051

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: CCSD/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)