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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	-477.241111
Energy at 298.15K
HF Energy	-476.762782
Nuclear repulsion energy	106.621169

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	2984	22.80
2	A'	3087	2924	24.22
3	A'	3064	2903	22.00
4	A'	2732	2588	12.44
5	A'	1503	1424	1.28
6	A'	1495	1416	1.99
7	A'	1418	1343	1.88
8	A'	1313	1244	35.11
9	A'	1125	1066	1.58
10	A'	1015	961	1.90
11	A'	875	829	1.62
12	A'	692	656	0.83
13	A'	307	291	1.90
14	A"	3158	2992	33.70
15	A"	3135	2970	1.37
16	A"	1492	1413	6.35
17	A"	1275	1207	0.59
18	A"	1052	997	0.40
19	A"	793	751	2.16
20	A"	263	249	1.03
21	A"	182	172	17.21

Atom	x (Å)	y (Å)	z (Å)
C1	1.525	0.693	0.000
C2	0.000	0.834	0.000
S3	-0.761	-0.843	0.000
H4	2.000	1.691	0.000
H5	1.871	0.146	0.895
H6	1.871	0.146	-0.895
H7	-0.334	1.386	0.895
H8	-0.334	1.386	-0.895
H9	-2.048	-0.428	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5319	2.7549	1.1047	1.1047	1.1047	2.1774	2.1774	3.7454
C2	1.5319		1.8417	2.1761	2.1854	2.1854	1.1038	1.1038	2.4058
S3	2.7549	1.8417		3.7478	2.9509	2.9509	2.4401	2.4401	1.3521
H4	1.1047	2.1761	3.7478		1.7903	1.7903	2.5189	2.5189	4.5694
H5	1.1047	2.1854	2.9509	1.7903		1.7897	2.5308	3.0998	4.0609
H6	1.1047	2.1854	2.9509	1.7903	1.7897		3.0998	2.5308	4.0609
H7	2.1774	1.1038	2.4401	2.5189	2.5308	3.0998		1.7901	2.6516
H8	2.1774	1.1038	2.4401	2.5189	3.0998	2.5308	1.7901		2.6516
H9	3.7454	2.4058	1.3521	4.5694	4.0609	4.0609	2.6516	2.6516

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: CCSD/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	109.148	C1	C2	H7	110.347
C1	C2	H8	110.347	C2	C1	H4	110.189
C2	C1	H5	110.924	C2	C1	H6	110.924
C2	S3	H9	96.547	S3	C2	H7	109.303
S3	C2	H8	109.303	H4	C1	H5	108.254
H4	C1	H6	108.254	H5	C1	H6	108.202
H7	C2	H8	108.372

	hartrees
Energy at 0K	-477.242142
Energy at 298.15K	-477.248499
HF Energy	-476.763507
Nuclear repulsion energy	106.371143

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3161	2994	29.57
2	A	3140	2975	17.34
3	A	3132	2967	14.09
4	A	3088	2925	18.70
5	A	3057	2896	25.82
6	A	2724	2581	11.73
7	A	1497	1418	1.76
8	A	1491	1412	7.39
9	A	1480	1402	0.53
10	A	1418	1343	1.43
11	A	1318	1249	22.15
12	A	1286	1218	2.20
13	A	1131	1072	6.66
14	A	1083	1026	0.68
15	A	1006	953	4.17
16	A	879	832	5.50
17	A	742	702	1.23
18	A	676	641	2.78
19	A	333	316	1.61
20	A	273	259	1.94
21	A	220	208	15.56

Atom	x (Å)	y (Å)	z (Å)
C1	1.646	-0.354	-0.053
C2	0.500	0.649	0.090
S3	-1.170	-0.102	-0.081
H4	2.622	0.162	0.018
H5	1.605	-1.117	0.745
H6	1.593	-0.875	-1.025
H7	0.558	1.187	1.052
H8	0.544	1.409	-0.711
H9	-1.075	-0.911	0.999

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5302	2.8282	1.1064	1.1054	1.1038	2.1868	2.1809	2.9709
C2	1.5302		1.8392	2.1788	2.1843	2.1818	1.1039	1.1048	2.3962
S3	2.8282	1.8392		3.8031	3.0690	3.0205	2.4354	2.3700	1.3530
H4	1.1064	2.1788	3.8031		1.7889	1.7954	2.5264	2.5310	3.9735
H5	1.1054	2.1843	3.0690	1.7889		1.7872	2.5494	3.1030	2.7008
H6	1.1038	2.1818	3.0205	1.7954	1.7872		3.1045	2.5327	3.3495
H7	2.1868	1.1039	2.4354	2.5264	2.5494	3.1045		1.7772	2.6590
H8	2.1809	1.1048	2.3700	2.5310	3.1030	2.5327	1.7772		3.3058
H9	2.9709	2.3962	1.3530	3.9735	2.7008	3.3495	2.6590	3.3058

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.834	C1	C2	H7	111.207
C1	C2	H8	110.687	C2	C1	H4	110.422
C2	C1	H5	110.921	C2	C1	H6	110.811
C2	S3	H9	96.097	S3	C2	H7	109.114
S3	C2	H8	104.445	H4	C1	H5	107.956
H4	C1	H6	108.641	H5	C1	H6	107.992
H7	C2	H8	107.148

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: CCSD/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)