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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	-477.414993
Energy at 298.15K
HF Energy	-476.807133
Nuclear repulsion energy	107.546161

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3125	3125
2	A'	3067	3067
3	A'	3042	3042
4	A'	2723	2723
5	A'	1510	1510
6	A'	1495	1495
7	A'	1411	1411
8	A'	1299	1299
9	A'	1114	1114
10	A'	1001	1001
11	A'	861	861
12	A'	688	688
13	A'	302	302
14	A"	3135	3135
15	A"	3113	3113
16	A"	1500	1500
17	A"	1270	1270
18	A"	1045	1045
19	A"	788	788
20	A"	253	253
21	A"	177	177

Atom	x (Å)	y (Å)	z (Å)
C1	1.517	0.676	0.000
C2	0.000	0.834	0.000
S3	-0.757	-0.831	0.000
H4	2.000	1.654	0.000
H5	1.850	0.129	0.884
H6	1.850	0.129	-0.884
H7	-0.328	1.377	0.886
H8	-0.328	1.377	-0.886
H9	-2.033	-0.429	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5251	2.7275	1.0914	1.0914	1.0914	2.1639	2.1639	3.7179
C2	1.5251		1.8289	2.1613	2.1683	2.1683	1.0900	1.0900	2.3936
S3	2.7275	1.8289		3.7114	2.9155	2.9155	2.4174	2.4174	1.3382
H4	1.0914	2.1613	3.7114		1.7691	1.7691	2.5064	2.5064	4.5392
H5	1.0914	2.1683	2.9155	1.7691		1.7681	2.5107	3.0720	4.0218
H6	1.0914	2.1683	2.9155	1.7691	1.7681		3.0720	2.5107	4.0218
H7	2.1639	1.0900	2.4174	2.5064	2.5107	3.0720		1.7722	2.6369
H8	2.1639	1.0900	2.4174	2.5064	3.0720	2.5107	1.7722		2.6369
H9	3.7179	2.3936	1.3382	4.5392	4.0218	4.0218	2.6369	2.6369

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: MP4/cc-pCVTZ

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	108.483	C1	C2	H7	110.580
C1	C2	H8	110.580	C2	C1	H4	110.289
C2	C1	H5	110.844	C2	C1	H6	110.844
C2	S3	H9	96.966	S3	C2	H7	109.198
S3	C2	H8	109.198	H4	C1	H5	108.290
H4	C1	H6	108.290	H5	C1	H6	108.194
H7	C2	H8	108.776

	hartrees
Energy at 0K	-477.415822
Energy at 298.15K
HF Energy	-476.807634
Nuclear repulsion energy	107.274256

Atom	x (Å)	y (Å)	z (Å)
C1	1.634	-0.352	-0.053
C2	0.495	0.650	0.090
S3	-1.161	-0.101	-0.078
H4	2.600	0.155	0.007
H5	1.593	-1.100	0.741
H6	1.571	-0.873	-1.009
H7	0.551	1.182	1.040
H8	0.534	1.398	-0.704
H9	-1.047	-0.934	0.963

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5236	2.8058	1.0931	1.0919	1.0905	2.1727	2.1667	2.9259
C2	1.5236		1.8253	2.1644	2.1661	2.1645	1.0904	1.0917	2.3771
S3	2.8058	1.8253		3.7705	3.0421	2.9873	2.4133	2.3473	1.3391
H4	1.0931	2.1644	3.7705		1.7685	1.7745	2.5144	2.5138	3.9251
H5	1.0919	2.1661	3.0421	1.7685		1.7654	2.5260	3.0740	2.6551
H6	1.0905	2.1645	2.9873	1.7745	1.7654		3.0761	2.5149	3.2788
H7	2.1727	1.0904	2.4133	2.5144	2.5260	3.0761		1.7577	2.6527
H8	2.1667	1.0917	2.3473	2.5138	3.0740	2.5149	1.7577		3.2744
H9	2.9259	2.3771	1.3391	3.9251	2.6551	3.2788	2.6527	3.2744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.516	C1	C2	H7	111.366
C1	C2	H8	110.806	C2	C1	H4	110.543
C2	C1	H5	110.742	C2	C1	H6	110.697
C2	S3	H9	96.172	S3	C2	H7	109.111
S3	C2	H8	104.324	H4	C1	H5	108.076
H4	C1	H6	108.710	H5	C1	H6	107.982
H7	C2	H8	107.322

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: MP4/cc-pCVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)