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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	-477.216553
Energy at 298.15K
HF Energy	-476.747135
Nuclear repulsion energy	107.398133

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3196	3009	26.21
2	A'	3136	2952	24.69
3	A'	3113	2930	20.21
4	A'	2776	2613	20.53
5	A'	1563	1471	0.82
6	A'	1552	1461	4.01
7	A'	1474	1387	2.19
8	A'	1370	1289	40.58
9	A'	1154	1087	2.70
10	A'	1032	972	1.36
11	A'	905	852	3.47
12	A'	707	665	0.76
13	A'	313	294	2.08
14	A"	3206	3018	36.53
15	A"	3184	2998	0.41
16	A"	1552	1461	5.71
17	A"	1316	1239	0.34
18	A"	1095	1031	0.55
19	A"	813	766	2.31
20	A"	267	251	0.90
21	A"	174	164	18.64

Atom	x (Å)	y (Å)	z (Å)
C1	1.519	0.692	0.000
C2	0.000	0.827	0.000
S3	-0.759	-0.839	0.000
H4	1.981	1.679	0.000
H5	1.863	0.154	0.884
H6	1.863	0.154	-0.884
H7	-0.328	1.373	0.883
H8	-0.328	1.373	-0.883
H9	-2.029	-0.428	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5250	2.7442	1.0904	1.0902	1.0902	2.1582	2.1582	3.7205
C2	1.5250		1.8302	2.1569	2.1692	2.1692	1.0894	1.0894	2.3856
S3	2.7442	1.8302		3.7213	2.9396	2.9396	2.4205	2.4205	1.3351
H4	1.0904	2.1569	3.7213		1.7667	1.7667	2.4917	2.4917	4.5302
H5	1.0902	2.1692	2.9396	1.7667		1.7672	2.5081	3.0680	4.0336
H6	1.0902	2.1692	2.9396	1.7667	1.7672		3.0680	2.5081	4.0336
H7	2.1582	1.0894	2.4205	2.4917	2.5081	3.0680		1.7667	2.6300
H8	2.1582	1.0894	2.4205	2.4917	3.0680	2.5081	1.7667		2.6300
H9	3.7205	2.3856	1.3351	4.5302	4.0336	4.0336	2.6300	2.6300

All results from a given calculation for CH₃CH₂SH (ethanethiol)

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

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	109.411	C1	C2	H7	110.162
C1	C2	H8	110.162	C2	C1	H4	110.008
C2	C1	H5	110.992	C2	C1	H6	110.992
C2	S3	H9	96.568	S3	C2	H7	109.367
S3	C2	H8	109.367	H4	C1	H5	108.231
H4	C1	H6	108.231	H5	C1	H6	108.291
H7	C2	H8	108.352

	hartrees
Energy at 0K	-477.217442
Energy at 298.15K	-477.223844
HF Energy	-476.747655
Nuclear repulsion energy	107.200328

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3208	3020	33.12
2	A	3189	3002	18.19
3	A	3180	2994	15.60
4	A	3137	2953	18.11
5	A	3106	2924	23.83
6	A	2771	2608	18.85
7	A	1557	1466	1.54
8	A	1551	1460	6.53
9	A	1536	1446	1.10
10	A	1472	1386	1.62
11	A	1374	1294	21.69
12	A	1328	1250	2.43
13	A	1172	1103	12.85
14	A	1108	1043	0.18
15	A	1026	966	3.95
16	A	910	857	8.03
17	A	763	718	1.26
18	A	695	654	2.48
19	A	338	319	2.09
20	A	276	260	1.63
21	A	221	208	16.75

Atom	x (Å)	y (Å)	z (Å)
C1	1.637	-0.352	-0.054
C2	0.495	0.647	0.089
S3	-1.164	-0.100	-0.078
H4	2.598	0.160	0.019
H5	1.597	-1.106	0.733
H6	1.587	-0.863	-1.014
H7	0.557	1.176	1.040
H8	0.544	1.398	-0.700
H9	-1.045	-0.940	0.954

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5237	2.8127	1.0917	1.0909	1.0894	2.1669	2.1614	2.9248
C2	1.5237		1.8273	2.1601	2.1685	2.1655	1.0897	1.0904	2.3744
S3	2.8127	1.8273		3.7730	3.0490	3.0046	2.4168	2.3556	1.3357
H4	1.0917	2.1601	3.7730		1.7654	1.7714	2.4982	2.5034	3.9192
H5	1.0909	2.1685	3.0490	1.7654		1.7646	2.5265	3.0710	2.6567
H6	1.0894	2.1655	3.0046	1.7714	1.7646		3.0720	2.5090	3.2871
H7	2.1669	1.0897	2.4168	2.4982	2.5265	3.0720		1.7540	2.6558
H8	2.1614	1.0904	2.3556	2.5034	3.0710	2.5090	1.7540		3.2750
H9	2.9248	2.3744	1.3357	3.9192	2.6567	3.2871	2.6558	3.2750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.837	C1	C2	H7	110.935
C1	C2	H8	110.447	C2	C1	H4	110.271
C2	C1	H5	110.986	C2	C1	H6	110.839
C2	S3	H9	96.051	S3	C2	H7	109.272
S3	C2	H8	104.842	H4	C1	H5	107.964
H4	C1	H6	108.621	H5	C1	H6	108.064
H7	C2	H8	107.139

All results from a given calculation for CH3CH2SH (ethanethiol)

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

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)