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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	-477.278517
Energy at 298.15K
HF Energy	-476.788816
Nuclear repulsion energy	107.256214

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	2993	27.98
2	A'	3111	2949	22.48
3	A'	3079	2919	21.15
4	A'	2745	2602	11.46
5	A'	1528	1448	1.15
6	A'	1519	1440	2.40
7	A'	1458	1382	3.00
8	A'	1358	1288	39.09
9	A'	1140	1080	1.86
10	A'	1021	968	1.26
11	A'	887	840	2.30
12	A'	700	663	0.74
13	A'	311	295	2.01
14	A"	3174	3009	32.94
15	A"	3151	2987	1.73
16	A"	1513	1435	7.30
17	A"	1296	1228	0.63
18	A"	1076	1020	0.92
19	A"	809	767	1.61
20	A"	267	253	0.94
21	A"	151	143	18.66

Atom	x (Å)	y (Å)	z (Å)
C1	1.517	0.696	0.000
C2	0.000	0.832	0.000
S3	-0.757	-0.842	0.000
H4	1.981	1.684	0.000
H5	1.862	0.158	0.884
H6	1.862	0.158	-0.884
H7	-0.329	1.374	0.885
H8	-0.329	1.374	-0.885
H9	-2.035	-0.434	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5226	2.7450	1.0912	1.0909	1.0909	2.1560	2.1560	3.7266
C2	1.5226		1.8371	2.1560	2.1684	2.1684	1.0889	1.0889	2.3961
S3	2.7450	1.8371		3.7248	2.9395	2.9395	2.4247	2.4247	1.3413
H4	1.0912	2.1560	3.7248		1.7671	1.7671	2.4924	2.4924	4.5394
H5	1.0909	2.1684	2.9395	1.7671		1.7677	2.5056	3.0672	4.0392
H6	1.0909	2.1684	2.9395	1.7671	1.7677		3.0672	2.5056	4.0392
H7	2.1560	1.0889	2.4247	2.4924	2.5056	3.0672		1.7702	2.6386
H8	2.1560	1.0889	2.4247	2.4924	3.0672	2.5056	1.7702		2.6386
H9	3.7266	2.3961	1.3413	4.5394	4.0392	4.0392	2.6386	2.6386

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: CCD/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	109.224	C1	C2	H7	110.188
C1	C2	H8	110.188	C2	C1	H4	110.057
C2	C1	H5	111.059	C2	C1	H6	111.059
C2	S3	H9	96.608	S3	C2	H7	109.238
S3	C2	H8	109.238	H4	C1	H5	108.164
H4	C1	H6	108.164	H5	C1	H6	108.235
H7	C2	H8	108.745

	hartrees
Energy at 0K	-477.279601
Energy at 298.15K	-477.286006
HF Energy	-476.789208
Nuclear repulsion energy	107.095390

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3009	32.37
2	A	3154	2990	9.07
3	A	3143	2980	27.23
4	A	3112	2950	16.16
5	A	3072	2912	24.46
6	A	2738	2596	10.61
7	A	1522	1443	3.30
8	A	1515	1436	6.23
9	A	1502	1424	0.66
10	A	1456	1381	2.49
11	A	1363	1292	22.65
12	A	1308	1240	1.57
13	A	1152	1092	8.91
14	A	1097	1040	0.31
15	A	1014	962	4.37
16	A	896	850	6.37
17	A	760	721	1.42
18	A	688	652	2.50
19	A	338	321	2.11
20	A	280	265	1.53
21	A	221	209	15.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.635	-0.353	-0.055
C2	0.500	0.649	0.091
S3	-1.166	-0.098	-0.076
H4	2.601	0.154	0.006
H5	1.597	-1.104	0.736
H6	1.573	-0.871	-1.012
H7	0.564	1.175	1.043
H8	0.546	1.398	-0.700
H9	-1.031	-0.970	0.935

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5210	2.8126	1.0926	1.0915	1.0901	2.1647	2.1604	2.9097
C2	1.5210		1.8336	2.1603	2.1667	2.1634	1.0892	1.0899	2.3828
S3	2.8126	1.8336		3.7764	3.0513	2.9961	2.4218	2.3570	1.3421
H4	1.0926	2.1603	3.7764		1.7666	1.7732	2.5033	2.5043	3.9134
H5	1.0915	2.1667	3.0513	1.7666		1.7636	2.5208	3.0704	2.6394
H6	1.0901	2.1634	2.9961	1.7732	1.7636		3.0704	2.5104	3.2526
H7	2.1647	1.0892	2.4218	2.5033	2.5208	3.0704		1.7573	2.6749
H8	2.1604	1.0899	2.3570	2.5043	3.0704	2.5104	1.7573		3.2808
H9	2.9097	2.3828	1.3421	3.9134	2.6394	3.2526	2.6749	3.2808

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.624	C1	C2	H7	110.977
C1	C2	H8	110.587	C2	C1	H4	110.419
C2	C1	H5	110.996	C2	C1	H6	110.817
C2	S3	H9	96.001	S3	C2	H7	109.244
S3	C2	H8	104.566	H4	C1	H5	107.966
H4	C1	H6	108.662	H5	C1	H6	107.881
H7	C2	H8	107.493

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: CCD/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)