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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	-477.173929
Energy at 298.15K
HF Energy	-476.734768
Nuclear repulsion energy	107.068220

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3148	3006
2	A'	3085	2945
3	A'	3066	2927
4	A'	2716	2593
5	A'	1550	1480
6	A'	1539	1470
7	A'	1460	1394
8	A'	1357	1295
9	A'	1143	1091
10	A'	1025	979
11	A'	887	847
12	A'	699	668
13	A'	311	297
14	A"	3157	3014
15	A"	3133	2992
16	A"	1539	1470
17	A"	1305	1246
18	A"	1088	1039
19	A"	810	773
20	A"	266	254
21	A"	177	169

Atom	x (Å)	y (Å)	z (Å)
C1	1.521	0.689	0.000
C2	0.000	0.831	0.000
S3	-0.759	-0.839	0.000
H4	1.992	1.680	0.000
H5	1.865	0.146	0.889
H6	1.865	0.146	-0.889
H7	-0.329	1.381	0.889
H8	-0.329	1.381	-0.889
H9	-2.043	-0.427	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5279	2.7451	1.0972	1.0970	1.0970	2.1668	2.1668	3.7348
C2	1.5279		1.8340	2.1653	2.1767	2.1767	1.0964	1.0964	2.3989
S3	2.7451	1.8340		3.7301	2.9408	2.9408	2.4298	2.4298	1.3480
H4	1.0972	2.1653	3.7301		1.7778	1.7778	2.5034	2.5034	4.5516
H5	1.0970	2.1767	2.9408	1.7778		1.7779	2.5184	3.0828	4.0486
H6	1.0970	2.1767	2.9408	1.7778	1.7779		3.0828	2.5184	4.0486
H7	2.1668	1.0964	2.4298	2.5034	2.5184	3.0828		1.7782	2.6449
H8	2.1668	1.0964	2.4298	2.5034	3.0828	2.5184	1.7782		2.6449
H9	3.7348	2.3989	1.3480	4.5516	4.0486	4.0486	2.6449	2.6449

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: MP4/6-31G*

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	109.138	C1	C2	H7	110.224
C1	C2	H8	110.224	C2	C1	H4	110.058
C2	C1	H5	110.977	C2	C1	H6	110.977
C2	S3	H9	96.666	S3	C2	H7	109.434
S3	C2	H8	109.434	H4	C1	H5	108.236
H4	C1	H6	108.236	H5	C1	H6	108.262
H7	C2	H8	108.370

	hartrees
Energy at 0K	-477.174848
Energy at 298.15K	-477.181224
HF Energy	-476.735246
Nuclear repulsion energy	106.843418

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3158	3016
2	A	3138	2996
3	A	3129	2987
4	A	3085	2945
5	A	3058	2920
6	A	2709	2586
7	A	1544	1475
8	A	1537	1468
9	A	1526	1457
10	A	1458	1392
11	A	1361	1300
12	A	1316	1256
13	A	1160	1108
14	A	1099	1050
15	A	1018	972
16	A	897	857
17	A	759	724
18	A	687	656
19	A	337	322
20	A	273	261
21	A	226	215

Atom	x (Å)	y (Å)	z (Å)
C1	1.640	-0.353	-0.055
C2	0.496	0.648	0.091
S3	-1.166	-0.100	-0.079
H4	2.608	0.163	0.007
H5	1.607	-1.107	0.743
H6	1.581	-0.874	-1.017
H7	0.558	1.181	1.048
H8	0.544	1.404	-0.703
H9	-1.048	-0.947	0.964

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5269	2.8174	1.0988	1.0979	1.0962	2.1764	2.1699	2.9352
C2	1.5269		1.8307	2.1682	2.1771	2.1733	1.0968	1.0974	2.3860
S3	2.8174	1.8307		3.7840	3.0626	3.0050	2.4256	2.3613	1.3487
H4	1.0988	2.1682	3.7840		1.7766	1.7828	2.5135	2.5106	3.9389
H5	1.0979	2.1771	3.0626	1.7766		1.7754	2.5353	3.0864	2.6691
H6	1.0962	2.1733	3.0050	1.7828	1.7754		3.0876	2.5228	3.2931
H7	2.1764	1.0968	2.4256	2.5135	2.5353	3.0876		1.7650	2.6682
H8	2.1699	1.0974	2.3613	2.5106	3.0864	2.5228	1.7650		3.2929
H9	2.9352	2.3860	1.3487	3.9389	2.6691	3.2931	2.6682	3.2929

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.788	C1	C2	H7	111.042
C1	C2	H8	110.486	C2	C1	H4	110.270
C2	C1	H5	111.028	C2	C1	H6	110.829
C2	S3	H9	96.074	S3	C2	H7	109.326
S3	C2	H8	104.709	H4	C1	H5	107.955
H4	C1	H6	108.631	H5	C1	H6	108.032
H7	C2	H8	107.109

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: MP4/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)