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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	-477.213810
Energy at 298.15K
HF Energy	-476.747173
Nuclear repulsion energy	107.484008

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3211	3011	24.36
2	A'	3149	2952	23.89
3	A'	3125	2930	18.99
4	A'	2790	2616	18.95
5	A'	1567	1469	0.88
6	A'	1556	1459	4.00
7	A'	1478	1386	2.38
8	A'	1377	1291	38.88
9	A'	1158	1086	2.71
10	A'	1037	972	1.25
11	A'	909	852	3.55
12	A'	714	670	0.54
13	A'	314	295	2.05
14	A"	3220	3019	34.20
15	A"	3199	2999	0.54
16	A"	1555	1458	5.88
17	A"	1321	1238	0.36
18	A"	1099	1031	0.54
19	A"	815	764	2.38
20	A"	267	251	0.93
21	A"	175	164	18.83

Atom	x (Å)	y (Å)	z (Å)
C1	1.518	0.691	0.000
C2	0.000	0.825	0.000
S3	-0.758	-0.838	0.000
H4	1.980	1.678	0.000
H5	1.863	0.154	0.883
H6	1.863	0.154	-0.883
H7	-0.328	1.372	0.883
H8	-0.328	1.372	-0.883
H9	-2.028	-0.427	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5243	2.7425	1.0896	1.0895	1.0895	2.1566	2.1566	3.7181
C2	1.5243		1.8278	2.1559	2.1681	2.1681	1.0888	1.0888	2.3831
S3	2.7425	1.8278		3.7187	2.9383	2.9383	2.4183	2.4183	1.3341
H4	1.0896	2.1559	3.7187		1.7655	1.7655	2.4896	2.4896	4.5269
H5	1.0895	2.1681	2.9383	1.7655		1.7660	2.5065	3.0659	4.0315
H6	1.0895	2.1681	2.9383	1.7655	1.7660		3.0659	2.5065	4.0315
H7	2.1566	1.0888	2.4183	2.4896	2.5065	3.0659		1.7652	2.6278
H8	2.1566	1.0888	2.4183	2.4896	3.0659	2.5065	1.7652		2.6278
H9	3.7181	2.3831	1.3341	4.5269	4.0315	4.0315	2.6278	2.6278

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: CCD/6-31G**

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	109.464	C1	C2	H7	110.121
C1	C2	H8	110.121	C2	C1	H4	110.014
C2	C1	H5	110.996	C2	C1	H6	110.996
C2	S3	H9	96.577	S3	C2	H7	109.397
S3	C2	H8	109.397	H4	C1	H5	108.227
H4	C1	H6	108.227	H5	C1	H6	108.287
H7	C2	H8	108.319

	hartrees
Energy at 0K	-477.214665
Energy at 298.15K	-477.221077
HF Energy	-476.747693
Nuclear repulsion energy	107.289969

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3222	3021	30.86
2	A	3203	3003	18.71
3	A	3195	2995	12.96
4	A	3149	2953	17.48
5	A	3118	2924	22.36
6	A	2784	2611	17.52
7	A	1561	1464	1.68
8	A	1554	1457	6.73
9	A	1541	1445	1.15
10	A	1477	1385	1.78
11	A	1381	1295	20.73
12	A	1332	1249	2.34
13	A	1175	1102	12.76
14	A	1112	1043	0.18
15	A	1031	966	3.79
16	A	913	856	8.18
17	A	766	718	1.31
18	A	702	658	2.14
19	A	340	318	2.05
20	A	276	259	1.67
21	A	221	208	16.95

Atom	x (Å)	y (Å)	z (Å)
C1	1.636	-0.351	-0.054
C2	0.494	0.646	0.089
S3	-1.163	-0.100	-0.078
H4	2.596	0.160	0.019
H5	1.596	-1.105	0.733
H6	1.586	-0.862	-1.014
H7	0.557	1.175	1.039
H8	0.544	1.397	-0.699
H9	-1.044	-0.941	0.952

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5230	2.8106	1.0909	1.0902	1.0887	2.1654	2.1597	2.9225
C2	1.5230		1.8250	2.1590	2.1674	2.1643	1.0890	1.0897	2.3724
S3	2.8106	1.8250		3.7700	3.0471	3.0026	2.4147	2.3537	1.3347
H4	1.0909	2.1590	3.7700		1.7641	1.7701	2.4962	2.5012	3.9164
H5	1.0902	2.1674	3.0471	1.7641		1.7634	2.5250	3.0689	2.6549
H6	1.0887	2.1643	3.0026	1.7701	1.7634		3.0699	2.5073	3.2843
H7	2.1654	1.0890	2.4147	2.4962	2.5250	3.0699		1.7524	2.6548
H8	2.1597	1.0897	2.3537	2.5012	3.0689	2.5073	1.7524		3.2728
H9	2.9225	2.3724	1.3347	3.9164	2.6549	3.2843	2.6548	3.2728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.865	C1	C2	H7	110.908
C1	C2	H8	110.408	C2	C1	H4	110.279
C2	C1	H5	110.991	C2	C1	H6	110.838
C2	S3	H9	96.080	S3	C2	H7	109.309
S3	C2	H8	104.886	H4	C1	H5	107.963
H4	C1	H6	108.612	H5	C1	H6	108.062
H7	C2	H8	107.097

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: CCD/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)