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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	-477.241516
Energy at 298.15K	-477.247801
HF Energy	-476.762745
Nuclear repulsion energy	106.607952

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3147	3019	23.16
2	A'	3083	2958	24.55
3	A'	3061	2937	22.25
4	A'	2730	2619	12.71
5	A'	1503	1442	1.26
6	A'	1494	1434	2.00
7	A'	1418	1360	1.85
8	A'	1313	1259	35.40
9	A'	1125	1079	1.57
10	A'	1014	973	1.90
11	A'	875	840	1.62
12	A'	691	663	0.86
13	A'	308	295	1.89
14	A"	3155	3027	34.27
15	A"	3132	3005	1.49
16	A"	1492	1431	6.29
17	A"	1274	1222	0.58
18	A"	1052	1009	0.40
19	A"	793	761	2.13
20	A"	265	254	1.01
21	A"	184	177	17.17

Atom	x (Å)	y (Å)	z (Å)
C1	1.526	0.693	0.000
C2	0.000	0.834	0.000
S3	-0.761	-0.843	0.000
H4	2.001	1.691	0.000
H5	1.871	0.145	0.895
H6	1.871	0.145	-0.895
H7	-0.334	1.387	0.895
H8	-0.334	1.387	-0.895
H9	-2.048	-0.427	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5321	2.7549	1.1049	1.1050	1.1050	2.1778	2.1778	3.7452
C2	1.5321		1.8419	2.1762	2.1859	2.1859	1.1041	1.1041	2.4053
S3	2.7549	1.8419		3.7480	2.9511	2.9511	2.4408	2.4408	1.3523
H4	1.1049	2.1762	3.7480		1.7907	1.7907	2.5190	2.5190	4.5691
H5	1.1050	2.1859	2.9511	1.7907		1.7901	2.5315	3.1005	4.0610
H6	1.1050	2.1859	2.9511	1.7907	1.7901		3.1005	2.5315	4.0610
H7	2.1778	1.1041	2.4408	2.5190	2.5315	3.1005		1.7903	2.6515
H8	2.1778	1.1041	2.4408	2.5190	3.1005	2.5315	1.7903		2.6515
H9	3.7452	2.4053	1.3523	4.5691	4.0610	4.0610	2.6515	2.6515

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: QCISD/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	109.127	C1	C2	H7	110.345
C1	C2	H8	110.345	C2	C1	H4	110.174
C2	C1	H5	110.937	C2	C1	H6	110.937
C2	S3	H9	96.503	S3	C2	H7	109.328
S3	C2	H8	109.328	H4	C1	H5	108.251
H4	C1	H6	108.251	H5	C1	H6	108.195
H7	C2	H8	108.347

	hartrees
Energy at 0K	-477.242555
Energy at 298.15K	-477.248910
HF Energy	-476.763489
Nuclear repulsion energy	106.355356

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	3030	30.04
2	A	3138	3011	18.04
3	A	3130	3003	13.89
4	A	3086	2960	18.99
5	A	3055	2931	26.14
6	A	2723	2613	11.93
7	A	1497	1436	1.72
8	A	1490	1430	7.34
9	A	1480	1420	0.51
10	A	1417	1359	1.40
11	A	1317	1264	22.33
12	A	1285	1233	2.23
13	A	1131	1085	6.67
14	A	1082	1038	0.69
15	A	1005	964	4.19
16	A	878	842	5.46
17	A	741	711	1.21
18	A	675	648	2.83
19	A	333	319	1.62
20	A	273	262	1.94
21	A	220	211	15.51

Atom	x (Å)	y (Å)	z (Å)
C1	1.647	-0.354	-0.053
C2	0.500	0.649	0.090
S3	-1.171	-0.102	-0.081
H4	2.623	0.162	0.018
H5	1.606	-1.117	0.746
H6	1.593	-0.875	-1.025
H7	0.558	1.187	1.053
H8	0.544	1.409	-0.711
H9	-1.076	-0.911	0.999

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5303	2.8286	1.1065	1.1055	1.1040	2.1871	2.1813	2.9713
C2	1.5303		1.8396	2.1790	2.1846	2.1820	1.1041	1.1050	2.3965
S3	2.8286	1.8396		3.8037	3.0695	3.0210	2.4358	2.3704	1.3531
H4	1.1065	2.1790	3.8037		1.7891	1.7956	2.5267	2.5314	3.9739
H5	1.1055	2.1846	3.0695	1.7891		1.7874	2.5497	3.1035	2.7011
H6	1.1040	2.1820	3.0210	1.7956	1.7874		3.1048	2.5331	3.3499
H7	2.1871	1.1041	2.4358	2.5267	2.5497	3.1048		1.7775	2.6592
H8	2.1813	1.1050	2.3704	2.5314	3.1035	2.5331	1.7775		3.3061
H9	2.9713	2.3965	1.3531	3.9739	2.7011	3.3499	2.6592	3.3061

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.834	C1	C2	H7	111.206
C1	C2	H8	110.691	C2	C1	H4	110.423
C2	C1	H5	110.921	C2	C1	H6	110.812
C2	S3	H9	96.090	S3	C2	H7	109.112
S3	C2	H8	104.440	H4	C1	H5	107.955
H4	C1	H6	108.641	H5	C1	H6	107.991
H7	C2	H8	107.151

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: QCISD/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)