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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	-477.581302
Energy at 298.15K
HF Energy	-476.798777
Nuclear repulsion energy	107.941128

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3146	22.46
2	A'	3094	3094	17.71
3	A'	3070	3070	18.31
4	A'	2725	2725	3.37
5	A'	1532	1532	2.58
6	A'	1521	1521	3.05
7	A'	1442	1442	2.91
8	A'	1329	1329	26.84
9	A'	1136	1136	1.38
10	A'	1021	1021	2.21
11	A'	886	886	1.30
12	A'	706	706	0.73
13	A'	310	310	1.63
14	A"	3156	3156	22.26
15	A"	3133	3133	0.75
16	A"	1523	1523	8.45
17	A"	1291	1291	0.30
18	A"	1068	1068	0.46
19	A"	800	800	2.57
20	A"	260	260	1.35
21	A"	183	183	12.71

Atom	x (Å)	y (Å)	z (Å)
C1	1.512	0.674	0.000
C2	0.000	0.826	0.000
S3	-0.755	-0.827	0.000
H4	1.989	1.653	0.000
H5	1.850	0.132	0.882
H6	1.850	0.132	-0.882
H7	-0.328	1.370	0.883
H8	-0.328	1.370	-0.883
H9	-2.031	-0.430	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5198	2.7190	1.0890	1.0891	1.0891	2.1561	2.1561	3.7114
C2	1.5198		1.8176	2.1539	2.1639	2.1639	1.0876	1.0876	2.3884
S3	2.7190	1.8176		3.6986	2.9124	2.9124	2.4060	2.4060	1.3367
H4	1.0890	2.1539	3.6986		1.7641	1.7641	2.4952	2.4952	4.5278
H5	1.0891	2.1639	2.9124	1.7641		1.7643	2.5046	3.0643	4.0195
H6	1.0891	2.1639	2.9124	1.7641	1.7643		3.0643	2.5046	4.0195
H7	2.1561	1.0876	2.4060	2.4952	2.5046	3.0643		1.7668	2.6310
H8	2.1561	1.0876	2.4060	2.4952	3.0643	2.5046	1.7668		2.6310
H9	3.7114	2.3884	1.3367	4.5278	4.0195	4.0195	2.6310	2.6310

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: CCSD=FULL/6-311+G(3df,2p)

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	108.788	C1	C2	H7	110.465
C1	C2	H8	110.465	C2	C1	H4	110.208
C2	C1	H5	110.998	C2	C1	H6	110.998
C2	S3	H9	97.260	S3	C2	H7	109.234
S3	C2	H8	109.234	H4	C1	H5	108.175
H4	C1	H6	108.175	H5	C1	H6	108.183
H7	C2	H8	108.633

	hartrees
Energy at 0K	-477.582077
Energy at 298.15K
HF Energy	-476.799406
Nuclear repulsion energy	107.693288

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3157	3157	23.61
2	A	3137	3137	16.24
3	A	3129	3129	12.23
4	A	3092	3092	12.03
5	A	3064	3064	22.58
6	A	2719	2719	2.93
7	A	1526	1526	2.68
8	A	1521	1521	9.12
9	A	1508	1508	1.41
10	A	1442	1442	3.57
11	A	1338	1338	16.94
12	A	1304	1304	2.04
13	A	1146	1146	6.95
14	A	1092	1092	0.30
15	A	1014	1014	4.59
16	A	894	894	5.35
17	A	751	751	1.34
18	A	692	692	2.03
19	A	337	337	1.05
20	A	265	265	1.16
21	A	218	218	12.19

Atom	x (Å)	y (Å)	z (Å)
C1	1.628	-0.349	-0.053
C2	0.490	0.645	0.090
S3	-1.155	-0.101	-0.079
H4	2.590	0.158	0.027
H5	1.583	-1.107	0.728
H6	1.582	-0.856	-1.015
H7	0.545	1.174	1.038
H8	0.532	1.394	-0.700
H9	-1.058	-0.926	0.968

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5183	2.7945	1.0906	1.0894	1.0882	2.1647	2.1589	2.9312
C2	1.5183		1.8136	2.1575	2.1616	2.1603	1.0880	1.0892	2.3739
S3	2.7945	1.8136		3.7559	3.0266	2.9899	2.4014	2.3373	1.3372
H4	1.0906	2.1575	3.7559		1.7630	1.7689	2.4979	2.5092	3.9209
H5	1.0894	2.1616	3.0266	1.7630		1.7611	2.5256	3.0661	2.6579
H6	1.0882	2.1603	2.9899	1.7689	1.7611		3.0683	2.5034	3.3029
H7	2.1647	1.0880	2.4014	2.4979	2.5256	3.0683		1.7520	2.6438
H8	2.1589	1.0892	2.3373	2.5092	3.0661	2.5034	1.7520		3.2699
H9	2.9312	2.3739	1.3372	3.9209	2.6579	3.3029	2.6438	3.2699

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.716	C1	C2	H7	111.241
C1	C2	H8	110.700	C2	C1	H4	110.507
C2	C1	H5	110.902	C2	C1	H6	110.880
C2	S3	H9	96.608	S3	C2	H7	109.142
S3	C2	H8	104.477	H4	C1	H5	107.938
H4	C1	H6	108.565	H5	C1	H6	107.945
H7	C2	H8	107.166

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: CCSD=FULL/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)