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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	-477.284368
Energy at 298.15K
HF Energy	-476.769058
Nuclear repulsion energy	106.331037

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3148	3076
2	A'	3085	3014
3	A'	3066	2995
4	A'	2716	2653
5	A'	1550	1514
6	A'	1539	1504
7	A'	1460	1427
8	A'	1357	1325
9	A'	1143	1116
10	A'	1025	1001
11	A'	887	866
12	A'	699	683
13	A'	311	304
14	A"	3157	3084
15	A"	3133	3061
16	A"	1539	1504
17	A"	1305	1274
18	A"	1088	1063
19	A"	810	791
20	A"	266	260
21	A"	177	173

Atom	x (Å)	y (Å)	z (Å)
C1	1.528	0.693	0.000
C2	0.000	0.844	0.000
S3	-0.762	-0.846	0.000
H4	2.007	1.688	0.000
H5	1.870	0.144	0.896
H6	1.870	0.144	-0.896
H7	-0.337	1.388	0.898
H8	-0.337	1.388	-0.898
H9	-2.055	-0.440	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5356	2.7590	1.1047	1.1046	1.1046	2.1835	2.1835	3.7579
C2	1.5356		1.8534	2.1777	2.1880	2.1880	1.1030	1.1030	2.4230
S3	2.7590	1.8534		3.7537	2.9505	2.9505	2.4452	2.4452	1.3552
H4	1.1047	2.1777	3.7537		1.7907	1.7907	2.5280	2.5280	4.5860
H5	1.1046	2.1880	2.9505	1.7907		1.7913	2.5329	3.1038	4.0675
H6	1.1046	2.1880	2.9505	1.7907	1.7913		3.1038	2.5329	4.0675
H7	2.1835	1.1030	2.4452	2.5280	2.5329	3.1038		1.7965	2.6650
H8	2.1835	1.1030	2.4452	2.5280	3.1038	2.5329	1.7965		2.6650
H9	3.7579	2.4230	1.3552	4.5860	4.0675	4.0675	2.6650	2.6650

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: MP4/aug-cc-pVDZ

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	108.631	C1	C2	H7	110.619
C1	C2	H8	110.619	C2	C1	H4	110.067
C2	C1	H5	110.877	C2	C1	H6	110.877
C2	S3	H9	96.849	S3	C2	H7	108.941
S3	C2	H8	108.941	H4	C1	H5	108.294
H4	C1	H6	108.294	H5	C1	H6	108.345
H7	C2	H8	109.054

	hartrees
Energy at 0K	-477.285230
Energy at 298.15K	-477.291506
HF Energy	-476.769554
Nuclear repulsion energy	106.098289

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3158	3085
2	A	3138	3066
3	A	3129	3057
4	A	3085	3014
5	A	3058	2987
6	A	2709	2646
7	A	1544	1509
8	A	1537	1502
9	A	1526	1491
10	A	1458	1424
11	A	1361	1330
12	A	1316	1285
13	A	1160	1133
14	A	1099	1074
15	A	1018	994
16	A	897	876
17	A	759	741
18	A	687	672
19	A	337	329
20	A	273	267
21	A	226	220

Atom	x (Å)	y (Å)	z (Å)
C1	1.648	-0.358	-0.053
C2	0.506	0.656	0.090
S3	-1.173	-0.102	-0.081
H4	2.627	0.154	0.010
H5	1.604	-1.115	0.751
H6	1.584	-0.883	-1.022
H7	0.558	1.191	1.054
H8	0.547	1.412	-0.715
H9	-1.075	-0.915	1.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5344	2.8327	1.1063	1.1051	1.1038	2.1939	2.1869	2.9727
C2	1.5344		1.8496	2.1816	2.1860	2.1838	1.1034	1.1047	2.4071
S3	2.8327	1.8496		3.8095	3.0704	3.0162	2.4407	2.3767	1.3562
H4	1.1063	2.1816	3.8095		1.7904	1.7962	2.5389	2.5368	3.9786
H5	1.1051	2.1860	3.0704	1.7904		1.7881	2.5502	3.1062	2.6980
H6	1.1038	2.1838	3.0162	1.7962	1.7881		3.1086	2.5368	3.3414
H7	2.1939	1.1034	2.4407	2.5389	2.5502	3.1086		1.7821	2.6657
H8	2.1869	1.1047	2.3767	2.5368	3.1062	2.5368	1.7821		3.3140
H9	2.9727	2.4071	1.3562	3.9786	2.6980	3.3414	2.6657	3.3140

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.342	C1	C2	H7	111.509
C1	C2	H8	110.869	C2	C1	H4	110.357
C2	C1	H5	110.776	C2	C1	H6	110.684
C2	S3	H9	96.108	S3	C2	H7	108.845
S3	C2	H8	104.271	H4	C1	H5	108.115
H4	C1	H6	108.728	H5	C1	H6	108.097
H7	C2	H8	107.617

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: MP4/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)