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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	-477.978710
Energy at 298.15K
HF Energy	-477.679900
Nuclear repulsion energy	107.640201

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3130	3130	22.69
2	A'	3080	3080	20.47
3	A'	3057	3057	19.02
4	A'	2718	2718	4.05
5	A'	1518	1518	2.26
6	A'	1505	1505	2.84
7	A'	1424	1424	3.46
8	A'	1309	1309	30.06
9	A'	1120	1120	1.53
10	A'	1002	1002	3.22
11	A'	868	868	0.94
12	A'	682	682	1.09
13	A'	305	305	1.93
14	A"	3142	3142	26.34
15	A"	3119	3119	0.36
16	A"	1508	1508	8.63
17	A"	1280	1280	0.43
18	A"	1053	1053	0.42
19	A"	798	798	3.05
20	A"	253	253	1.39
21	A"	182	182	14.37

Atom	x (Å)	y (Å)	z (Å)
C1	1.514	0.684	0.000
C2	0.000	0.831	0.000
S3	-0.755	-0.834	0.000
H4	1.987	1.664	0.000
H5	1.854	0.143	0.881
H6	1.854	0.143	-0.881
H7	-0.331	1.371	0.883
H8	-0.331	1.371	-0.883
H9	-2.034	-0.440	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5214	2.7300	1.0885	1.0883	1.0883	2.1581	2.1581	3.7214
C2	1.5214		1.8279	2.1544	2.1651	2.1651	1.0868	1.0868	2.3978
S3	2.7300	1.8279		3.7092	2.9224	2.9224	2.4127	2.4127	1.3378
H4	1.0885	2.1544	3.7092		1.7630	1.7630	2.4974	2.4974	4.5375
H5	1.0883	2.1651	2.9224	1.7630		1.7627	2.5067	3.0653	4.0289
H6	1.0883	2.1651	2.9224	1.7630	1.7627		3.0653	2.5067	4.0289
H7	2.1581	1.0868	2.4127	2.4974	2.5067	3.0653		1.7658	2.6377
H8	2.1581	1.0868	2.4127	2.4974	3.0653	2.5067	1.7658		2.6377
H9	3.7214	2.3978	1.3378	4.5375	4.0289	4.0289	2.6377	2.6377

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: B2PLYP=FULLultrafine/cc-pCVTZ

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	108.852	C1	C2	H7	110.565
C1	C2	H8	110.565	C2	C1	H4	110.172
C2	C1	H5	111.036	C2	C1	H6	111.036
C2	S3	H9	97.268	S3	C2	H7	109.084
S3	C2	H8	109.084	H4	C1	H5	108.169
H4	C1	H6	108.169	H5	C1	H6	108.154
H7	C2	H8	108.660

	hartrees
Energy at 0K	-477.979521
Energy at 298.15K
HF Energy	-477.680598
Nuclear repulsion energy	107.335821

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3143	3143	26.09
2	A	3121	3121	11.45
3	A	3114	3114	18.46
4	A	3078	3078	12.70
5	A	3049	3049	24.96
6	A	2712	2712	3.87
7	A	1513	1513	2.54
8	A	1505	1505	9.29
9	A	1491	1491	1.39
10	A	1423	1423	3.50
11	A	1317	1317	18.77
12	A	1293	1293	2.75
13	A	1131	1131	6.54
14	A	1075	1075	0.20
15	A	994	994	6.06
16	A	882	882	5.60
17	A	743	743	1.57
18	A	666	666	2.94
19	A	330	330	1.38
20	A	258	258	1.59
21	A	208	208	13.44

Atom	x (Å)	y (Å)	z (Å)
C1	1.637	-0.350	-0.052
C2	0.496	0.643	0.090
S3	-1.162	-0.100	-0.080
H4	2.598	0.162	0.017
H5	1.600	-1.101	0.734
H6	1.588	-0.864	-1.009
H7	0.548	1.174	1.037
H8	0.533	1.391	-0.700
H9	-1.078	-0.914	0.979

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5195	2.8102	1.0903	1.0887	1.0874	2.1671	2.1607	2.9589
C2	1.5195		1.8246	2.1576	2.1628	2.1613	1.0871	1.0884	2.3859
S3	2.8102	1.8246		3.7698	3.0483	3.0007	2.4074	2.3408	1.3384
H4	1.0903	2.1576	3.7698		1.7619	1.7681	2.5034	2.5079	3.9488
H5	1.0887	2.1628	3.0483	1.7619		1.7598	2.5253	3.0671	2.6956
H6	1.0874	2.1613	3.0007	1.7681	1.7598		3.0696	2.5082	3.3258
H7	2.1671	1.0871	2.4074	2.5034	2.5253	3.0696		1.7508	2.6474
H8	2.1607	1.0884	2.3408	2.5079	3.0671	2.5082	1.7508		3.2753
H9	2.9589	2.3859	1.3384	3.9488	2.6956	3.3258	2.6474	3.2753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.039	C1	C2	H7	111.403
C1	C2	H8	110.809	C2	C1	H4	110.445
C2	C1	H5	110.959	C2	C1	H6	110.918
C2	S3	H9	96.727	S3	C2	H7	108.895
S3	C2	H8	104.070	H4	C1	H5	107.913
H4	C1	H6	108.566	H5	C1	H6	107.935
H7	C2	H8	107.174

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: B2PLYP=FULLultrafine/cc-pCVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)