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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	-474.589914
Energy at 298.15K	-474.596161
HF Energy	-474.346379
Nuclear repulsion energy	104.879429

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3022	18.16
2	A'	3139	2996	10.08
3	A'	3093	2953	12.63
4	A'	2468	2356	34.23
5	A'	1604	1531	3.91
6	A'	1577	1505	4.37
7	A'	1502	1434	6.94
8	A'	1364	1302	40.60
9	A'	1135	1083	2.32
10	A'	1003	957	5.49
11	A'	841	802	5.21
12	A'	629	600	1.79
13	A'	309	295	3.69
14	A"	3206	3060	17.29
15	A"	3171	3026	5.87
16	A"	1597	1524	7.68
17	A"	1344	1283	0.59
18	A"	1090	1040	0.02
19	A"	822	784	5.26
20	A"	257	246	1.07
21	A"	175	167	27.60

Atom	x (Å)	y (Å)	z (Å)
C1	1.534	0.738	0.000
C2	0.000	0.878	0.000
S3	-0.760	-0.883	0.000
H4	1.995	1.731	0.000
H5	1.870	0.196	0.889
H6	1.870	0.196	-0.889
H7	-0.347	1.398	0.894
H8	-0.347	1.398	-0.894
H9	-2.077	-0.490	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5404	2.8091	1.0952	1.0940	1.0940	2.1848	2.1848	3.8137
C2	1.5404		1.9182	2.1700	2.1799	2.1799	1.0907	1.0907	2.4870
S3	2.8091	1.9182		3.7984	2.9785	2.9785	2.4845	2.4845	1.3734
H4	1.0952	2.1700	3.7984		1.7786	1.7786	2.5293	2.5293	4.6385
H5	1.0940	2.1799	2.9785	1.7786		1.7776	2.5222	3.0885	4.1030
H6	1.0940	2.1799	2.9785	1.7786	1.7776		3.0885	2.5222	4.1030
H7	2.1848	1.0907	2.4845	2.5293	2.5222	3.0885		1.7874	2.7122
H8	2.1848	1.0907	2.4845	2.5293	3.0885	2.5222	1.7874		2.7122
H9	3.8137	2.4870	1.3734	4.6385	4.1030	4.1030	2.7122	2.7122

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: MP2/3-21G

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	108.126	C1	C2	H7	111.129
C1	C2	H8	111.129	C2	C1	H4	109.688
C2	C1	H5	110.543	C2	C1	H6	110.543
C2	S3	H9	96.749	S3	C2	H7	108.149
S3	C2	H8	108.149	H4	C1	H5	108.673
H4	C1	H6	108.673	H5	C1	H6	108.672
H7	C2	H8	110.044

	hartrees
Energy at 0K	-474.591000
Energy at 298.15K	-474.597345
HF Energy	-474.347019
Nuclear repulsion energy	104.716264

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3203	3057	12.97
2	A	3173	3028	7.72
3	A	3154	3010	23.42
4	A	3138	2996	4.73
5	A	3086	2945	15.08
6	A	2469	2357	31.05
7	A	1601	1528	3.12
8	A	1595	1523	9.89
9	A	1571	1499	3.96
10	A	1502	1433	5.54
11	A	1366	1304	18.51
12	A	1349	1288	4.09
13	A	1155	1102	12.21
14	A	1103	1053	1.23
15	A	993	948	6.00
16	A	891	851	14.06
17	A	753	719	2.32
18	A	620	592	5.08
19	A	330	315	1.37
20	A	269	257	1.93
21	A	222	212	27.46

Atom	x (Å)	y (Å)	z (Å)
C1	1.665	-0.374	-0.055
C2	0.546	0.672	0.092
S3	-1.199	-0.098	-0.081
H4	2.644	0.114	0.006
H5	1.602	-1.122	0.742
H6	1.582	-0.886	-1.018
H7	0.596	1.190	1.051
H8	0.585	1.410	-0.712
H9	-1.093	-0.933	1.005

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5381	2.8766	1.0963	1.0952	1.0933	2.1935	2.1857	3.0070
C2	1.5381		1.9150	2.1729	2.1810	2.1747	1.0910	1.0916	2.4692
S3	2.8766	1.9150		3.8500	3.0935	3.0379	2.4814	2.4192	1.3733
H4	1.0963	2.1729	3.8500		1.7766	1.7823	2.5393	2.5369	4.0081
H5	1.0952	2.1810	3.0935	1.7766		1.7754	2.5407	3.0916	2.7149
H6	1.0933	2.1747	3.0379	1.7823	1.7754		3.0918	2.5210	3.3538
H7	2.1935	1.0910	2.4814	2.5393	2.5407	3.0918		1.7764	2.7128
H8	2.1857	1.0916	2.4192	2.5369	3.0916	2.5210	1.7764		3.3541
H9	3.0070	2.4692	1.3733	4.0081	2.7149	3.3538	2.7128	3.3541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	112.367	C1	C2	H7	111.959
C1	C2	H8	111.300	C2	C1	H4	110.008
C2	C1	H5	110.710	C2	C1	H6	110.329
C2	S3	H9	95.931	S3	C2	H7	108.124
S3	C2	H8	103.751	H4	C1	H5	108.327
H4	C1	H6	108.979	H5	C1	H6	108.433
H7	C2	H8	108.957

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: MP2/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)