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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	-477.277836
Energy at 298.15K
HF Energy	-476.784437
Nuclear repulsion energy	107.291593

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3134	2990	28.56
2	A'	3087	2945	23.58
3	A'	3058	2917	20.51
4	A'	2755	2628	11.67
5	A'	1524	1454	0.92
6	A'	1512	1443	3.32
7	A'	1444	1378	2.79
8	A'	1355	1293	44.46
9	A'	1139	1087	2.68
10	A'	1021	974	1.40
11	A'	899	858	2.67
12	A'	704	671	0.85
13	A'	313	299	1.66
14	A"	3148	3003	35.15
15	A"	3125	2982	0.84
16	A"	1511	1442	7.07
17	A"	1297	1238	1.24
18	A"	1084	1034	2.22
19	A"	809	772	3.54
20	A"	269	257	0.67
21	A"	155	148	18.80

Atom	x (Å)	y (Å)	z (Å)
C1	1.522	0.682	0.000
C2	0.000	0.829	0.000
S3	-0.761	-0.834	0.000
H4	1.996	1.669	0.000
H5	1.863	0.138	0.888
H6	1.863	0.138	-0.888
H7	-0.323	1.378	0.889
H8	-0.323	1.378	-0.889
H9	-2.033	-0.418	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5290	2.7401	1.0956	1.0955	1.0955	2.1635	2.1635	3.7210
C2	1.5290		1.8291	2.1658	2.1764	2.1764	1.0936	1.0936	2.3850
S3	2.7401	1.8291		3.7240	2.9354	2.9354	2.4238	2.4238	1.3387
H4	1.0956	2.1658	3.7240		1.7751	1.7751	2.5012	2.5012	4.5377
H5	1.0955	2.1764	2.9354	1.7751		1.7754	2.5137	3.0782	4.0343
H6	1.0955	2.1764	2.9354	1.7751	1.7754		3.0782	2.5137	4.0343
H7	2.1635	1.0936	2.4238	2.5012	2.5137	3.0782		1.7778	2.6338
H8	2.1635	1.0936	2.4238	2.5012	3.0782	2.5137	1.7778		2.6338
H9	3.7210	2.3850	1.3387	4.5377	4.0343	4.0343	2.6338	2.6338

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: QCISD/6-311G**

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	109.039	C1	C2	H7	110.052
C1	C2	H8	110.052	C2	C1	H4	110.117
C2	C1	H5	110.967	C2	C1	H6	110.967
C2	S3	H9	96.451	S3	C2	H7	109.469
S3	C2	H8	109.469	H4	C1	H5	108.222
H4	C1	H6	108.222	H5	C1	H6	108.251
H7	C2	H8	108.746

	hartrees
Energy at 0K	-477.278827
Energy at 298.15K	-477.285236
HF Energy	-476.784987
Nuclear repulsion energy	107.137606

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3148	3004	33.93
2	A	3130	2986	12.68
3	A	3120	2977	23.32
4	A	3087	2945	16.88
5	A	3052	2912	24.52
6	A	2750	2623	10.76
7	A	1517	1447	2.43
8	A	1512	1442	6.99
9	A	1497	1428	0.77
10	A	1444	1378	2.25
11	A	1357	1294	23.89
12	A	1308	1248	2.62
13	A	1156	1103	12.86
14	A	1095	1044	0.41
15	A	1014	968	4.66
16	A	903	861	6.93
17	A	762	727	1.96
18	A	692	660	2.51
19	A	339	323	1.70
20	A	283	270	0.93
21	A	217	207	15.33

Atom	x (Å)	y (Å)	z (Å)
C1	1.634	-0.353	-0.054
C2	0.492	0.652	0.090
S3	-1.162	-0.100	-0.077
H4	2.603	0.156	0.013
H5	1.591	-1.109	0.738
H6	1.575	-0.870	-1.017
H7	0.556	1.181	1.045
H8	0.542	1.403	-0.705
H9	-1.028	-0.952	0.948

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5276	2.8076	1.0970	1.0960	1.0946	2.1732	2.1676	2.9061
C2	1.5276		1.8252	2.1700	2.1746	2.1711	1.0938	1.0948	2.3704
S3	2.8076	1.8252		3.7755	3.0433	2.9948	2.4194	2.3580	1.3393
H4	1.0970	2.1700	3.7755		1.7750	1.7810	2.5113	2.5140	3.9095
H5	1.0960	2.1746	3.0433	1.7750		1.7713	2.5320	3.0811	2.6315
H6	1.0946	2.1711	2.9948	1.7810	1.7713		3.0817	2.5161	3.2620
H7	2.1732	1.0938	2.4194	2.5113	2.5320	3.0817		1.7640	2.6586
H8	2.1676	1.0948	2.3580	2.5140	3.0811	2.5161	1.7640		3.2776
H9	2.9061	2.3704	1.3393	3.9095	2.6315	3.2620	2.6586	3.2776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.436	C1	C2	H7	110.912
C1	C2	H8	110.414	C2	C1	H4	110.464
C2	C1	H5	110.890	C2	C1	H6	110.699
C2	S3	H9	95.797	S3	C2	H7	109.397
S3	C2	H8	104.941	H4	C1	H5	108.071
H4	C1	H6	108.707	H5	C1	H6	107.917
H7	C2	H8	107.417

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: QCISD/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)