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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	-477.391724
Energy at 298.15K
HF Energy	-476.807305
Nuclear repulsion energy	107.708183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	3137	23.62
2	A'	3090	3090	18.95
3	A'	3061	3061	18.42
4	A'	2734	2734	4.72
5	A'	1524	1524	1.84
6	A'	1513	1513	2.63
7	A'	1432	1432	2.89
8	A'	1322	1322	28.31
9	A'	1130	1130	1.54
10	A'	1013	1013	2.13
11	A'	878	878	1.22
12	A'	699	699	0.73
13	A'	307	307	1.69
14	A"	3151	3151	25.59
15	A"	3128	3128	1.41
16	A"	1515	1515	7.71
17	A"	1286	1286	0.38
18	A"	1060	1060	0.41
19	A"	798	798	2.33
20	A"	255	255	1.44
21	A"	181	181	14.31

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	1.993	1.656	0.000
H5	1.851	0.134	0.883
H6	1.851	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		1.5229	2.7261	1.0897	1.0898	1.0898	2.1594	2.1594	3.7165
C2	1.5229		1.8244	2.1579	2.1661	2.1661	1.0878	1.0878	2.3919
S3	2.7261	1.8244		3.7073	2.9167	2.9167	2.4120	2.4120	1.3366
H4	1.0897	2.1579	3.7073		1.7659	1.7659	2.5003	2.5003	4.5348
H5	1.0898	2.1661	2.9167	1.7659		1.7653	2.5072	3.0670	4.0223
H6	1.0898	2.1661	2.9167	1.7659	1.7653		3.0670	2.5072	4.0223
H7	2.1594	1.0878	2.4120	2.5003	2.5072	3.0670		1.7677	2.6345
H8	2.1594	1.0878	2.4120	2.5003	3.0670	2.5072	1.7677		2.6345
H9	3.7165	2.3919	1.3366	4.5348	4.0223	4.0223	2.6345	2.6345

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: CCSD/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	108.727	C1	C2	H7	110.498
C1	C2	H8	110.498	C2	C1	H4	110.270
C2	C1	H5	110.915	C2	C1	H6	110.915
C2	S3	H9	97.140	S3	C2	H7	109.209
S3	C2	H8	109.209	H4	C1	H5	108.236
H4	C1	H6	108.236	H5	C1	H6	108.172
H7	C2	H8	108.675

	hartrees
Energy at 0K	-477.392462
Energy at 298.15K
HF Energy	-476.807829
Nuclear repulsion energy	107.440189

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	2.596	0.156	0.021
H5	1.588	-1.105	0.733
H6	1.581	-0.862	-1.013
H7	0.548	1.177	1.038
H8	0.534	1.395	-0.701
H9	-1.060	-0.925	0.969

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5211	2.8030	1.0914	1.0902	1.0889	2.1681	2.1621	2.9367
C2	1.5211		1.8210	2.1607	2.1639	2.1624	1.0882	1.0895	2.3780
S3	2.8030	1.8210		3.7654	3.0358	2.9936	2.4073	2.3428	1.3374
H4	1.0914	2.1607	3.7654		1.7648	1.7709	2.5042	2.5117	3.9288
H5	1.0902	2.1639	3.0358	1.7648		1.7624	2.5267	3.0690	2.6647
H6	1.0889	2.1624	2.9936	1.7709	1.7624		3.0712	2.5075	3.3027
H7	2.1681	1.0882	2.4073	2.5042	2.5267	3.0712		1.7532	2.6475
H8	2.1621	1.0895	2.3428	2.5117	3.0690	2.5075	1.7532		3.2729
H9	2.9367	2.3780	1.3374	3.9288	2.6647	3.3027	2.6475	3.2729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.705	C1	C2	H7	111.304
C1	C2	H8	110.739	C2	C1	H4	110.518
C2	C1	H5	110.841	C2	C1	H6	110.805
C2	S3	H9	96.490	S3	C2	H7	109.072
S3	C2	H8	104.384	H4	C1	H5	107.990
H4	C1	H6	108.633	H5	C1	H6	107.956
H7	C2	H8	107.234

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: CCSD/cc-pCVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)