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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	-474.600971
Energy at 298.15K	-474.607229
HF Energy	-474.346545
Nuclear repulsion energy	104.965269

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	2977	26.00
2	A'	3147	2962	4.77
3	A'	3097	2916	14.68
4	A'	2472	2327	38.63
5	A'	1605	1511	3.93
6	A'	1581	1488	4.88
7	A'	1511	1422	7.15
8	A'	1371	1291	41.64
9	A'	1144	1077	2.72
10	A'	1004	945	5.59
11	A'	856	806	5.38
12	A'	634	597	2.75
13	A'	312	294	3.78
14	A"	3210	3022	17.16
15	A"	3168	2982	7.86
16	A"	1599	1505	7.99
17	A"	1348	1269	0.57
18	A"	1096	1032	0.03
19	A"	825	777	4.98
20	A"	254	239	1.09
21	A"	174	164	27.93

Atom	x (Å)	y (Å)	z (Å)
C1	1.535	0.738	0.000
C2	0.000	0.876	0.000
S3	-0.761	-0.881	0.000
H4	1.995	1.731	0.000
H5	1.870	0.196	0.888
H6	1.870	0.196	-0.888
H7	-0.347	1.395	0.893
H8	-0.347	1.395	-0.893
H9	-2.078	-0.497	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5408	2.8086	1.0947	1.0932	1.0932	2.1839	2.1839	3.8175
C2	1.5408		1.9145	2.1707	2.1794	2.1794	1.0894	1.0894	2.4904
S3	2.8086	1.9145		3.7969	2.9785	2.9785	2.4796	2.4796	1.3719
H4	1.0947	2.1707	3.7969		1.7775	1.7775	2.5290	2.5290	4.6425
H5	1.0932	2.1794	2.9785	1.7775		1.7764	2.5210	3.0865	4.1058
H6	1.0932	2.1794	2.9785	1.7775	1.7764		3.0865	2.5210	4.1058
H7	2.1839	1.0894	2.4796	2.5290	2.5210	3.0865		1.7850	2.7152
H8	2.1839	1.0894	2.4796	2.5290	3.0865	2.5210	1.7850		2.7152
H9	3.8175	2.4904	1.3719	4.6425	4.1058	4.1058	2.7152	2.7152

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: CISD/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	108.265	C1	C2	H7	111.107
C1	C2	H8	111.107	C2	C1	H4	109.743
C2	C1	H5	110.517	C2	C1	H6	110.517
C2	S3	H9	97.161	S3	C2	H7	108.110
S3	C2	H8	108.110	H4	C1	H5	108.670
H4	C1	H6	108.670	H5	C1	H6	108.675
H7	C2	H8	110.028

	hartrees
Energy at 0K	-474.601927
Energy at 298.15K	-474.608275
HF Energy	-474.347191
Nuclear repulsion energy	104.813105

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3208	3019	12.54
2	A	3170	2984	11.07
3	A	3155	2970	25.35
4	A	3143	2958	4.22
5	A	3090	2909	17.20
6	A	2474	2329	34.56
7	A	1602	1508	3.29
8	A	1597	1504	10.16
9	A	1574	1482	4.51
10	A	1511	1422	5.82
11	A	1373	1292	19.63
12	A	1353	1273	3.72
13	A	1163	1095	12.18
14	A	1110	1045	1.43
15	A	995	937	5.97
16	A	901	848	14.08
17	A	758	714	2.19
18	A	627	590	6.60
19	A	333	313	1.31
20	A	265	249	2.12
21	A	218	205	27.64

Atom	x (Å)	y (Å)	z (Å)
C1	1.664	-0.373	-0.055
C2	0.544	0.672	0.092
S3	-1.197	-0.098	-0.081
H4	2.643	0.114	0.006
H5	1.602	-1.121	0.742
H6	1.582	-0.886	-1.016
H7	0.592	1.189	1.049
H8	0.584	1.409	-0.711
H9	-1.104	-0.927	1.008

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5384	2.8736	1.0957	1.0944	1.0925	2.1929	2.1850	3.0153
C2	1.5384		1.9117	2.1727	2.1812	2.1748	1.0897	1.0902	2.4724
S3	2.8736	1.9117		3.8462	3.0916	3.0356	2.4768	2.4163	1.3717
H4	1.0957	2.1727	3.8462		1.7751	1.7807	2.5394	2.5356	4.0153
H5	1.0944	2.1812	3.0916	1.7751		1.7741	2.5402	3.0904	2.7256
H6	1.0925	2.1748	3.0356	1.7807	1.7741		3.0906	2.5212	3.3630
H7	2.1929	1.0897	2.4768	2.5394	2.5402	3.0906		1.7738	2.7121
H8	2.1850	1.0902	2.4163	2.5356	3.0904	2.5212	1.7738		3.3554
H9	3.0153	2.4724	1.3717	4.0153	2.7256	3.3630	2.7121	3.3554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	112.346	C1	C2	H7	111.980
C1	C2	H8	111.310	C2	C1	H4	110.012
C2	C1	H5	110.756	C2	C1	H6	110.356
C2	S3	H9	96.314	S3	C2	H7	108.079
S3	C2	H8	103.820	H4	C1	H5	108.298
H4	C1	H6	108.929	H5	C1	H6	108.433
H7	C2	H8	108.924

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: CISD/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)