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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	-477.221035
Energy at 298.15K	-477.227246
HF Energy	-476.748342
Nuclear repulsion energy	107.335529

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3183	3009	27.66
2	A'	3127	2956	24.48
3	A'	3101	2932	23.90
4	A'	2770	2619	17.58
5	A'	1547	1463	1.53
6	A'	1538	1454	4.06
7	A'	1468	1388	3.47
8	A'	1368	1293	43.26
9	A'	1148	1086	2.93
10	A'	1028	972	1.36
11	A'	901	852	3.38
12	A'	703	665	0.67
13	A'	312	295	2.18
14	A"	3194	3020	32.52
15	A"	3173	2999	0.02
16	A"	1535	1451	7.71
17	A"	1301	1230	0.42
18	A"	1084	1025	1.06
19	A"	811	767	1.98
20	A"	259	245	0.66
21	A"	122	115	18.41

Atom	x (Å)	y (Å)	z (Å)
C1	1.520	0.692	0.000
C2	0.000	0.827	0.000
S3	-0.759	-0.839	0.000
H4	1.982	1.681	0.000
H5	1.866	0.155	0.885
H6	1.866	0.155	-0.885
H7	-0.327	1.374	0.884
H8	-0.327	1.374	-0.884
H9	-2.030	-0.427	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5260	2.7457	1.0912	1.0911	1.0911	2.1581	2.1581	3.7222
C2	1.5260		1.8310	2.1578	2.1715	2.1715	1.0900	1.0900	2.3862
S3	2.7457	1.8310		3.7232	2.9430	2.9430	2.4223	2.4223	1.3358
H4	1.0912	2.1578	3.7232		1.7674	1.7674	2.4910	2.4910	4.5318
H5	1.0911	2.1715	2.9430	1.7674		1.7692	2.5085	3.0696	4.0371
H6	1.0911	2.1715	2.9430	1.7674	1.7692		3.0696	2.5085	4.0371
H7	2.1581	1.0900	2.4223	2.4910	2.5085	3.0696		1.7689	2.6322
H8	2.1581	1.0900	2.4223	2.4910	3.0696	2.5085	1.7689		2.6322
H9	3.7222	2.3862	1.3358	4.5318	4.0371	4.0371	2.6322	2.6322

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: QCISD/6-31+G**

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	109.417	C1	C2	H7	110.054
C1	C2	H8	110.054	C2	C1	H4	109.955
C2	C1	H5	111.055	C2	C1	H6	111.055
C2	S3	H9	96.543	S3	C2	H7	109.414
S3	C2	H8	109.414	H4	C1	H5	108.168
H4	C1	H6	108.168	H5	C1	H6	108.341
H7	C2	H8	108.468

	hartrees
Energy at 0K	-477.222340
Energy at 298.15K	-477.228777
HF Energy	-476.748898
Nuclear repulsion energy	107.174748

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3196	3022	31.87
2	A	3178	3004	14.33
3	A	3168	2995	20.44
4	A	3128	2957	18.32
5	A	3095	2926	26.93
6	A	2765	2614	15.23
7	A	1542	1458	2.30
8	A	1537	1453	8.30
9	A	1522	1439	1.34
10	A	1467	1387	3.34
11	A	1372	1297	22.59
12	A	1316	1244	2.30
13	A	1167	1103	13.19
14	A	1103	1043	0.53
15	A	1023	967	4.18
16	A	908	859	7.96
17	A	767	725	1.55
18	A	693	655	2.60
19	A	339	321	2.38
20	A	276	260	2.45
21	A	245	232	16.39

Atom	x (Å)	y (Å)	z (Å)
C1	1.636	-0.352	-0.055
C2	0.495	0.649	0.090
S3	-1.165	-0.098	-0.075
H4	2.598	0.162	0.008
H5	1.603	-1.102	0.737
H6	1.579	-0.869	-1.013
H7	0.561	1.176	1.042
H8	0.542	1.399	-0.700
H9	-1.021	-0.980	0.918

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5245	2.8128	1.0926	1.0917	1.0902	2.1664	2.1626	2.8983
C2	1.5245		1.8278	2.1608	2.1709	2.1673	1.0903	1.0908	2.3739
S3	2.8128	1.8278		3.7736	3.0552	3.0014	2.4193	2.3555	1.3364
H4	1.0926	2.1608	3.7736		1.7660	1.7726	2.4998	2.5018	3.9026
H5	1.0917	2.1709	3.0552	1.7660		1.7660	2.5238	3.0736	2.6332
H6	1.0902	2.1673	3.0014	1.7726	1.7660		3.0730	2.5134	3.2410
H7	2.1664	1.0903	2.4193	2.4998	2.5238	3.0730		1.7564	2.6773
H8	2.1626	1.0908	2.3555	2.5018	3.0736	2.5134	1.7564		3.2746
H9	2.8983	2.3739	1.3364	3.9026	2.6332	3.2410	2.6773	3.2746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.776	C1	C2	H7	110.798
C1	C2	H8	110.465	C2	C1	H4	110.217
C2	C1	H5	111.073	C2	C1	H6	110.874
C2	S3	H9	95.975	S3	C2	H7	109.394
S3	C2	H8	104.782	H4	C1	H5	107.901
H4	C1	H6	108.602	H5	C1	H6	108.075
H7	C2	H8	107.278

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: QCISD/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)