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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	-477.799403
Energy at 298.15K
HF Energy	-477.624432
Nuclear repulsion energy	107.452769

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	3156	18.42
2	A'	3099	3099	18.65
3	A'	3077	3077	16.12
4	A'	2726	2726	4.34
5	A'	1526	1526	1.59
6	A'	1509	1509	2.89
7	A'	1430	1430	1.92
8	A'	1313	1313	38.18
9	A'	1126	1126	1.63
10	A'	1008	1008	3.01
11	A'	869	869	1.40
12	A'	688	688	1.40
13	A'	305	305	2.15
14	A"	3169	3169	22.55
15	A"	3145	3145	0.02
16	A"	1516	1516	6.56
17	A"	1284	1284	0.50
18	A"	1056	1056	0.25
19	A"	798	798	3.22
20	A"	258	258	1.33
21	A"	179	179	17.37

Atom	x (Å)	y (Å)	z (Å)
C1	1.517	0.684	0.000
C2	0.000	0.831	0.000
S3	-0.757	-0.835	0.000
H4	1.989	1.668	0.000
H5	1.859	0.143	0.884
H6	1.859	0.143	-0.884
H7	-0.332	1.374	0.885
H8	-0.332	1.374	-0.885
H9	-2.037	-0.438	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5243	2.7344	1.0914	1.0912	1.0912	2.1628	2.1628	3.7274
C2	1.5243		1.8298	2.1577	2.1703	2.1703	1.0899	1.0899	2.4005
S3	2.7344	1.8298		3.7152	2.9287	2.9287	2.4169	2.4169	1.3403
H4	1.0914	2.1577	3.7152		1.7678	1.7678	2.5011	2.5011	4.5439
H5	1.0912	2.1703	2.9287	1.7678		1.7676	2.5127	3.0729	4.0370
H6	1.0912	2.1703	2.9287	1.7678	1.7676		3.0729	2.5127	4.0370
H7	2.1628	1.0899	2.4169	2.5011	2.5127	3.0729		1.7703	2.6413
H8	2.1628	1.0899	2.4169	2.5011	3.0729	2.5127	1.7703		2.6413
H9	3.7274	2.4005	1.3403	4.5439	4.0370	4.0370	2.6413	2.6413

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

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	108.881	C1	C2	H7	110.555
C1	C2	H8	110.555	C2	C1	H4	110.056
C2	C1	H5	111.069	C2	C1	H6	111.069
C2	S3	H9	97.238	S3	C2	H7	109.104
S3	C2	H8	109.104	H4	C1	H5	108.179
H4	C1	H6	108.179	H5	C1	H6	108.186
H7	C2	H8	108.614

	hartrees
Energy at 0K	-477.800203
Energy at 298.15K	-477.806553
HF Energy	-477.625139
Nuclear repulsion energy	107.160077

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3171	3171	21.20
2	A	3148	3148	12.16
3	A	3140	3140	12.32
4	A	3099	3099	11.97
5	A	3070	3070	21.17
6	A	2725	2725	3.85
7	A	1521	1521	1.74
8	A	1514	1514	7.43
9	A	1497	1497	0.98
10	A	1428	1428	1.93
11	A	1320	1320	23.38
12	A	1296	1296	3.59
13	A	1136	1136	7.97
14	A	1079	1079	0.26
15	A	1000	1000	5.89
16	A	883	883	6.77
17	A	744	744	1.50
18	A	671	671	3.68
19	A	331	331	1.78
20	A	266	266	2.79
21	A	226	226	14.69

Atom	x (Å)	y (Å)	z (Å)
C1	1.639	-0.350	-0.053
C2	0.496	0.645	0.090
S3	-1.163	-0.100	-0.079
H4	2.601	0.162	0.022
H5	1.600	-1.107	0.733
H6	1.592	-0.862	-1.015
H7	0.549	1.178	1.040
H8	0.532	1.394	-0.702
H9	-1.069	-0.933	0.967

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5223	2.8137	1.0931	1.0916	1.0902	2.1723	2.1654	2.9514
C2	1.5223		1.8270	2.1608	2.1679	2.1664	1.0901	1.0912	2.3886
S3	2.8137	1.8270		3.7752	3.0513	3.0080	2.4122	2.3445	1.3409
H4	1.0931	2.1608	3.7752		1.7661	1.7729	2.5057	2.5142	3.9446
H5	1.0916	2.1679	3.0513	1.7661		1.7648	2.5336	3.0747	2.6845
H6	1.0902	2.1664	3.0080	1.7729	1.7648		3.0775	2.5122	3.3184
H7	2.1723	1.0901	2.4122	2.5057	2.5336	3.0775		1.7553	2.6602
H8	2.1654	1.0912	2.3445	2.5142	3.0747	2.5122	1.7553		3.2809
H9	2.9514	2.3886	1.3409	3.9446	2.6845	3.3184	2.6602	3.2809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.990	C1	C2	H7	111.437
C1	C2	H8	110.822	C2	C1	H4	110.341
C2	C1	H5	110.999	C2	C1	H6	110.959
C2	S3	H9	96.679	S3	C2	H7	108.934
S3	C2	H8	104.049	H4	C1	H5	107.878
H4	C1	H6	108.591	H5	C1	H6	107.968
H7	C2	H8	107.155

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)