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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	-24.805419
Energy at 298.15K	-24.811697
HF Energy	-24.408187
Nuclear repulsion energy	44.154362

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3019	25.58
2	A'	3098	2952	29.50
3	A'	3072	2927	23.35
4	A'	2711	2583	9.08
5	A'	1540	1467	2.23
6	A'	1527	1455	3.76
7	A'	1451	1383	5.76
8	A'	1344	1281	42.37
9	A'	1133	1079	2.05
10	A'	1014	966	2.28
11	A'	874	832	1.77
12	A'	706	673	0.96
13	A'	309	295	2.51
14	A"	3182	3032	34.80
15	A"	3159	3010	0.57
16	A"	1529	1457	10.48
17	A"	1290	1229	0.44
18	A"	1075	1024	1.05
19	A"	800	762	2.95
20	A"	273	260	1.09
21	A"	167	159	23.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.360	-0.098	0.000
C2	0.000	0.614	0.000
S3	-1.330	-0.657	0.000
H4	2.167	0.642	0.000
H5	1.470	-0.728	0.888
H6	1.470	-0.728	-0.888
H7	-0.098	1.242	0.890
H8	-0.098	1.242	-0.890
H9	-2.372	0.203	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5351	2.7468	1.0950	1.0943	1.0943	2.1712	2.1712	3.7443
C2	1.5351		1.8394	2.1670	2.1798	2.1798	1.0940	1.0940	2.4078
S3	2.7468	1.8394		3.7298	2.9381	2.9381	2.4322	2.4322	1.3513
H4	1.0950	2.1670	3.7298		1.7750	1.7750	2.5065	2.5065	4.5604
H5	1.0943	2.1798	2.9381	1.7750		1.7762	2.5180	3.0828	4.0522
H6	1.0943	2.1798	2.9381	1.7750	1.7762		3.0828	2.5180	4.0522
H7	2.1712	1.0940	2.4322	2.5065	2.5180	3.0828		1.7810	2.6545
H8	2.1712	1.0940	2.4322	2.5065	3.0828	2.5180	1.7810		2.6545
H9	3.7443	2.4078	1.3513	4.5604	4.0522	4.0522	2.6545	2.6545

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: MP2/CEP-121G*

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	108.639	C1	C2	H7	110.222
C1	C2	H8	110.222	C2	C1	H4	109.826
C2	C1	H5	110.882	C2	C1	H6	110.882
C2	S3	H9	96.793	S3	C2	H7	109.381
S3	C2	H8	109.381	H4	C1	H5	108.338
H4	C1	H6	108.338	H5	C1	H6	108.495
H7	C2	H8	108.978

	hartrees
Energy at 0K	-24.806284
Energy at 298.15K	-24.812667
HF Energy	-24.408521
Nuclear repulsion energy	44.246273

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3183	3033	32.81
2	A	3163	3014	13.04
3	A	3153	3005	21.15
4	A	3100	2954	21.61
5	A	3064	2920	27.27
6	A	2708	2580	8.52
7	A	1534	1462	4.42
8	A	1528	1456	10.25
9	A	1516	1444	1.17
10	A	1449	1381	5.27
11	A	1348	1285	24.10
12	A	1302	1240	2.27
13	A	1150	1096	10.19
14	A	1091	1039	0.32
15	A	1006	958	5.89
16	A	884	842	7.15
17	A	753	717	1.88
18	A	692	660	3.66
19	A	336	320	2.80
20	A	285	271	1.83
21	A	218	207	20.34

Atom	x (Å)	y (Å)	z (Å)
C1	1.641	-0.356	-0.055
C2	0.497	0.656	0.091
S3	-1.168	-0.100	-0.078
H4	2.609	0.156	0.002
H5	1.603	-1.105	0.743
H6	1.572	-0.877	-1.014
H7	0.559	1.182	1.049
H8	0.543	1.406	-0.705
H9	-1.033	-0.967	0.951

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5341	2.8199	1.0965	1.0952	1.0935	2.1804	2.1751	2.9211
C2	1.5341		1.8362	2.1720	2.1791	2.1743	1.0942	1.0946	2.3904
S3	2.8199	1.8362		3.7858	3.0594	2.9974	2.4276	2.3638	1.3518
H4	1.0965	2.1720	3.7858		1.7745	1.7816	2.5202	2.5160	3.9270
H5	1.0952	2.1791	3.0594	1.7745		1.7723	2.5322	3.0861	2.6477
H6	1.0935	2.1743	2.9974	1.7816	1.7723		3.0856	2.5230	3.2640
H7	2.1804	1.0942	2.4276	2.5202	2.5322	3.0856		1.7682	2.6758
H8	2.1751	1.0946	2.3638	2.5160	3.0861	2.5230	1.7682		3.2947
H9	2.9211	2.3904	1.3518	3.9270	2.6477	3.2640	2.6758	3.2947

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.281	C1	C2	H7	111.012
C1	C2	H8	110.559	C2	C1	H4	110.202
C2	C1	H5	110.849	C2	C1	H6	110.562
C2	S3	H9	95.952	S3	C2	H7	109.244
S3	C2	H8	104.664	H4	C1	H5	108.124
H4	C1	H6	108.883	H5	C1	H6	108.147
H7	C2	H8	107.766

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: MP2/CEP-121G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)