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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	-477.392401
Energy at 298.15K
HF Energy	-476.807292
Nuclear repulsion energy	107.691187

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3134	3134	24.04
2	A'	3087	3087	19.20
3	A'	3058	3058	18.70
4	A'	2732	2732	4.93
5	A'	1524	1524	1.81
6	A'	1512	1512	2.62
7	A'	1431	1431	2.85
8	A'	1321	1321	28.48
9	A'	1129	1129	1.52
10	A'	1012	1012	2.13
11	A'	877	877	1.22
12	A'	698	698	0.75
13	A'	307	307	1.69
14	A"	3148	3148	26.20
15	A"	3125	3125	1.38
16	A"	1514	1514	7.64
17	A"	1286	1286	0.38
18	A"	1060	1060	0.42
19	A"	798	798	2.31
20	A"	255	255	1.43
21	A"	181	181	14.27

Atom	x (Å)	y (Å)	z (Å)
C1	1.515	0.677	0.000
C2	0.000	0.830	0.000
S3	-0.756	-0.830	0.000
H4	1.994	1.657	0.000
H5	1.852	0.134	0.883
H6	1.852	0.134	-0.883
H7	-0.328	1.373	0.884
H8	-0.328	1.373	-0.884
H9	-2.032	-0.432	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5231	2.7265	1.0900	1.0900	1.0900	2.1598	2.1598	3.7169
C2	1.5231		1.8247	2.1583	2.1664	2.1664	1.0881	1.0881	2.3922
S3	2.7265	1.8247		3.7079	2.9171	2.9171	2.4125	2.4125	1.3368
H4	1.0900	2.1583	3.7079		1.7663	1.7663	2.5007	2.5007	4.5354
H5	1.0900	2.1664	2.9171	1.7663		1.7656	2.5077	3.0676	4.0228
H6	1.0900	2.1664	2.9171	1.7663	1.7656		3.0676	2.5077	4.0228
H7	2.1598	1.0881	2.4125	2.5007	2.5077	3.0676		1.7680	2.6348
H8	2.1598	1.0881	2.4125	2.5007	3.0676	2.5077	1.7680		2.6348
H9	3.7169	2.3922	1.3368	4.5354	4.0228	4.0228	2.6348	2.6348

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: QCISD/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	108.723	C1	C2	H7	110.502
C1	C2	H8	110.502	C2	C1	H4	110.272
C2	C1	H5	110.918	C2	C1	H6	110.918
C2	S3	H9	97.136	S3	C2	H7	109.209
S3	C2	H8	109.209	H4	C1	H5	108.233
H4	C1	H6	108.233	H5	C1	H6	108.170
H7	C2	H8	108.671

	hartrees
Energy at 0K	-477.393145
Energy at 298.15K
HF Energy	-476.807816
Nuclear repulsion energy	107.421623

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3147	27.21
2	A	3127	3127	9.89
3	A	3119	3119	20.82
4	A	3085	3085	12.81
5	A	3052	3052	23.21
6	A	2725	2725	4.58
7	A	1518	1518	2.16
8	A	1512	1512	8.30
9	A	1498	1498	1.06
10	A	1430	1430	3.00
11	A	1329	1329	18.22
12	A	1299	1299	1.98
13	A	1139	1139	6.64
14	A	1084	1084	0.26
15	A	1005	1005	4.47
16	A	886	886	5.34
17	A	745	745	1.22
18	A	682	682	2.29
19	A	332	332	1.34
20	A	259	259	1.50
21	A	209	209	12.96

Atom	x (Å)	y (Å)	z (Å)
C1	1.633	-0.351	-0.053
C2	0.493	0.647	0.090
S3	-1.159	-0.101	-0.079
H4	2.597	0.156	0.021
H5	1.589	-1.106	0.733
H6	1.582	-0.862	-1.013
H7	0.548	1.177	1.038
H8	0.534	1.395	-0.702
H9	-1.060	-0.925	0.969

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5213	2.8035	1.0916	1.0904	1.0891	2.1685	2.1625	2.9371
C2	1.5213		1.8213	2.1611	2.1642	2.1628	1.0884	1.0897	2.3783
S3	2.8035	1.8213		3.7661	3.0363	2.9941	2.4077	2.3432	1.3375
H4	1.0916	2.1611	3.7661		1.7651	1.7712	2.5047	2.5123	3.9294
H5	1.0904	2.1642	3.0363	1.7651		1.7627	2.5271	3.0695	2.6651
H6	1.0891	2.1628	2.9941	1.7712	1.7627		3.0717	2.5080	3.3034
H7	2.1685	1.0884	2.4077	2.5047	2.5271	3.0717		1.7535	2.6477
H8	2.1625	1.0897	2.3432	2.5123	3.0695	2.5080	1.7535		3.2733
H9	2.9371	2.3783	1.3375	3.9294	2.6651	3.3034	2.6477	3.2733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.706	C1	C2	H7	111.304
C1	C2	H8	110.744	C2	C1	H4	110.521
C2	C1	H5	110.842	C2	C1	H6	110.807
C2	S3	H9	96.482	S3	C2	H7	109.067
S3	C2	H8	104.380	H4	C1	H5	107.987
H4	C1	H6	108.631	H5	C1	H6	107.954
H7	C2	H8	107.235

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: QCISD/cc-pCVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)