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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	C1	¹A

	hartrees
Energy at 0K	-477.409035
Energy at 298.15K
HF Energy	-476.804700
Nuclear repulsion energy	107.398167

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3124	3028
2	A'	3070	2975
3	A'	3043	2949
4	A'	2717	2633
5	A'	1509	1463
6	A'	1495	1449
7	A'	1411	1367
8	A'	1299	1259
9	A'	1114	1080
10	A'	1001	971
11	A'	859	832
12	A'	686	665
13	A'	301	292
14	A"	3135	3039
15	A"	3113	3017
16	A"	1500	1454
17	A"	1271	1232
18	A"	1045	1013
19	A"	788	764
20	A"	255	247
21	A"	177	172

Atom	x (Å)	y (Å)	z (Å)
C1	1.517	0.681	0.000
C2	0.000	0.836	0.000
S3	-0.757	-0.835	0.000
H4	1.998	1.661	0.000
H5	1.851	0.135	0.884
H6	1.851	0.135	-0.884
H7	-0.330	1.378	0.886
H8	-0.330	1.378	-0.886
H9	-2.036	-0.434	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5249	2.7322	1.0916	1.0915	1.0915	2.1641	2.1641	3.7235
C2	1.5249		1.8340	2.1612	2.1681	2.1681	1.0899	1.0899	2.3994
S3	2.7322	1.8340		3.7165	2.9193	2.9193	2.4210	2.4210	1.3407
H4	1.0916	2.1612	3.7165		1.7695	1.7695	2.5070	2.5070	4.5449
H5	1.0915	2.1681	2.9193	1.7695		1.7684	2.5106	3.0721	4.0268
H6	1.0915	2.1681	2.9193	1.7695	1.7684		3.0721	2.5106	4.0268
H7	2.1641	1.0899	2.4210	2.5070	2.5106	3.0721		1.7727	2.6411
H8	2.1641	1.0899	2.4210	2.5070	3.0721	2.5106	1.7727		2.6411
H9	3.7235	2.3994	1.3407	4.5449	4.0268	4.0268	2.6411	2.6411

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: MP4/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	108.511	C1	C2	H7	110.612
C1	C2	H8	110.612	C2	C1	H4	110.280
C2	C1	H5	110.830	C2	C1	H6	110.830
C2	S3	H9	96.960	S3	C2	H7	109.123
S3	C2	H8	109.123	H4	C1	H5	108.302
H4	C1	H6	108.302	H5	C1	H6	108.207
H7	C2	H8	108.830

	hartrees
Energy at 0K	-477.408440
Energy at 298.15K
HF Energy	-476.804024
Nuclear repulsion energy	107.512771

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: MP4/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)