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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	-477.236324
Energy at 298.15K
HF Energy	-476.769665
Nuclear repulsion energy	106.999709

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	3070	17.97
2	A'	3101	3006	20.44
3	A'	3072	2977	18.16
4	A'	2755	2670	2.28
5	A'	1493	1447	1.95
6	A'	1481	1435	2.47
7	A'	1398	1355	3.38
8	A'	1292	1252	30.15
9	A'	1117	1083	1.09
10	A'	1009	978	2.99
11	A'	857	831	0.97
12	A'	690	669	1.18
13	A'	307	298	1.99
14	A"	3177	3080	19.65
15	A"	3157	3060	0.40
16	A"	1485	1439	8.46
17	A"	1264	1225	0.41
18	A"	1045	1013	0.60
19	A"	787	762	2.58
20	A"	258	250	0.89
21	A"	169	164	15.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.520	0.680	0.000
C2	0.000	0.840	0.000
S3	-0.758	-0.836	0.000
H4	2.004	1.668	0.000
H5	1.856	0.131	0.892
H6	1.856	0.131	-0.892
H7	-0.331	1.384	0.895
H8	-0.331	1.384	-0.895
H9	-2.047	-0.437	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5282	2.7363	1.1001	1.1001	1.1001	2.1733	2.1733	3.7373
C2	1.5282		1.8393	2.1687	2.1777	2.1777	1.0987	1.0987	2.4122
S3	2.7363	1.8393		3.7282	2.9262	2.9262	2.4317	2.4317	1.3490
H4	1.1001	2.1687	3.7282		1.7832	1.7832	2.5172	2.5172	4.5651
H5	1.1001	2.1777	2.9262	1.7832		1.7838	2.5208	3.0899	4.0432
H6	1.1001	2.1777	2.9262	1.7832	1.7838		3.0899	2.5208	4.0432
H7	2.1733	1.0987	2.4317	2.5172	2.5208	3.0899		1.7900	2.6572
H8	2.1733	1.0987	2.4317	2.5172	3.0899	2.5208	1.7900		2.6572
H9	3.7373	2.4122	1.3490	4.5651	4.0432	4.0432	2.6572	2.6572

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: MP2=FULL/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	108.339	C1	C2	H7	110.581
C1	C2	H8	110.581	C2	C1	H4	110.133
C2	C1	H5	110.854	C2	C1	H6	110.854
C2	S3	H9	97.129	S3	C2	H7	109.108
S3	C2	H8	109.108	H4	C1	H5	108.287
H4	C1	H6	108.287	H5	C1	H6	108.339
H7	C2	H8	109.093

	hartrees
Energy at 0K	-477.237168
Energy at 298.15K	-477.243492
HF Energy	-476.770193
Nuclear repulsion energy	106.725865

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3179	3081	20.64
2	A	3159	3061	11.01
3	A	3152	3054	14.03
4	A	3099	3004	14.46
5	A	3065	2971	22.24
6	A	2748	2664	2.13
7	A	1487	1441	2.23
8	A	1483	1437	9.14
9	A	1465	1420	0.84
10	A	1396	1353	3.86
11	A	1298	1258	18.61
12	A	1276	1236	3.80
13	A	1119	1085	5.32
14	A	1078	1045	1.08
15	A	998	967	5.61
16	A	868	841	5.20
17	A	739	716	1.34
18	A	674	654	3.10
19	A	332	321	0.96
20	A	264	256	1.14
21	A	209	202	13.98

Atom	x (Å)	y (Å)	z (Å)
C1	1.638	-0.356	-0.053
C2	0.501	0.653	0.090
S3	-1.164	-0.102	-0.081
H4	2.613	0.151	0.017
H5	1.589	-1.114	0.744
H6	1.577	-0.874	-1.020
H7	0.554	1.189	1.048
H8	0.541	1.404	-0.714
H9	-1.072	-0.908	0.998

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5264	2.8137	1.1017	1.1005	1.0991	2.1847	2.1765	2.9577
C2	1.5264		1.8362	2.1723	2.1752	2.1729	1.0992	1.1005	2.3943
S3	2.8137	1.8362		3.7873	3.0470	2.9989	2.4275	2.3612	1.3497
H4	1.1017	2.1723	3.7873		1.7825	1.7892	2.5259	2.5295	3.9574
H5	1.1005	2.1752	3.0470	1.7825		1.7803	2.5428	3.0920	2.6804
H6	1.0991	2.1729	2.9989	1.7892	1.7803		3.0952	2.5215	3.3297
H7	2.1847	1.0992	2.4275	2.5259	2.5428	3.0952		1.7743	2.6538
H8	2.1765	1.1005	2.3612	2.5295	3.0920	2.5215	1.7743		3.2974
H9	2.9577	2.3943	1.3497	3.9574	2.6804	3.3297	2.6538	3.2974

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.273	C1	C2	H7	111.588
C1	C2	H8	110.853	C2	C1	H4	110.444
C2	C1	H5	110.753	C2	C1	H6	110.647
C2	S3	H9	96.247	S3	C2	H7	108.981
S3	C2	H8	104.212	H4	C1	H5	108.079
H4	C1	H6	108.769	H5	C1	H6	108.064
H7	C2	H8	107.537

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: MP2=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)