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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	-477.435970
Energy at 298.15K
HF Energy	-476.806259
Nuclear repulsion energy	108.294288

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3163	15.79
2	A'	3118	3118	15.57
3	A'	3089	3089	15.52
4	A'	2764	2764	1.09
5	A'	1528	1528	2.56
6	A'	1517	1517	3.20
7	A'	1424	1424	3.74
8	A'	1315	1315	26.70
9	A'	1132	1132	1.38
10	A'	1021	1021	2.51
11	A'	874	874	0.96
12	A'	712	712	0.69
13	A'	310	310	1.78
14	A"	3173	3173	14.13
15	A"	3151	3151	0.57
16	A"	1522	1522	9.33
17	A"	1287	1287	0.36
18	A"	1063	1063	0.55
19	A"	801	801	3.04
20	A"	259	259	1.55
21	A"	188	188	12.97

Atom	x (Å)	y (Å)	z (Å)
C1	1.505	0.666	0.000
C2	0.000	0.830	0.000
S3	-0.751	-0.823	0.000
H4	1.988	1.639	0.000
H5	1.833	0.121	0.881
H6	1.833	0.121	-0.881
H7	-0.324	1.370	0.883
H8	-0.324	1.370	-0.883
H9	-2.025	-0.425	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5140	2.7031	1.0868	1.0869	1.0869	2.1492	2.1492	3.6946
C2	1.5140		1.8151	2.1471	2.1539	2.1539	1.0847	1.0847	2.3819
S3	2.7031	1.8151		3.6834	2.8886	2.8886	2.4023	2.4023	1.3344
H4	1.0868	2.1471	3.6834		1.7626	1.7626	2.4895	2.4895	4.5131
H5	1.0869	2.1539	2.8886	1.7626		1.7621	2.4924	3.0535	3.9946
H6	1.0869	2.1539	2.8886	1.7626	1.7621		3.0535	2.4924	3.9946
H7	2.1492	1.0847	2.4023	2.4895	2.4924	3.0535		1.7662	2.6260
H8	2.1492	1.0847	2.4023	2.4895	3.0535	2.4924	1.7662		2.6260
H9	3.6946	2.3819	1.3344	4.5131	3.9946	3.9946	2.6260	2.6260

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: MP2=FULL/daug-cc-pVTZ

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	108.236	C1	C2	H7	110.507
C1	C2	H8	110.507	C2	C1	H4	110.208
C2	C1	H5	110.749	C2	C1	H6	110.749
C2	S3	H9	97.093	S3	C2	H7	109.279
S3	C2	H8	109.279	H4	C1	H5	108.371
H4	C1	H6	108.371	H5	C1	H6	108.314
H7	C2	H8	109.008

	hartrees
Energy at 0K	-477.436589
Energy at 298.15K
HF Energy	-476.806729
Nuclear repulsion energy	107.999506

Atom	x (Å)	y (Å)	z (Å)
C1	1.619	-0.351	-0.053
C2	0.492	0.646	0.090
S3	-1.151	-0.100	-0.079
H4	2.582	0.151	0.020
H5	1.568	-1.103	0.730
H6	1.562	-0.859	-1.012
H7	0.547	1.174	1.036
H8	0.534	1.391	-0.701
H9	-1.039	-0.925	0.965

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5122	2.7823	1.0884	1.0872	1.0860	2.1593	2.1519	2.9038
C2	1.5122		1.8122	2.1497	2.1514	2.1497	1.0852	1.0867	2.3616
S3	2.7823	1.8122		3.7435	3.0091	2.9675	2.3974	2.3346	1.3350
H4	1.0884	2.1497	3.7435		1.7623	1.7680	2.4945	2.5004	3.8939
H5	1.0872	2.1514	3.0091	1.7623		1.7588	2.5140	3.0553	2.6232
H6	1.0860	2.1497	2.9675	1.7680	1.7588		3.0583	2.4922	3.2668
H7	2.1593	1.0852	2.3974	2.4945	2.5140	3.0583		1.7506	2.6312
H8	2.1519	1.0867	2.3346	2.5004	3.0553	2.4922	1.7506		3.2576
H9	2.9038	2.3616	1.3350	3.8939	2.6232	3.2668	2.6312	3.2576

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.325	C1	C2	H7	111.418
C1	C2	H8	110.727	C2	C1	H4	110.448
C2	C1	H5	110.657	C2	C1	H6	110.593
C2	S3	H9	96.057	S3	C2	H7	109.080
S3	C2	H8	104.490	H4	C1	H5	108.195
H4	C1	H6	108.804	H5	C1	H6	108.065
H7	C2	H8	107.425

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: MP2=FULL/daug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)