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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	-474.629083
Energy at 298.15K	-474.635273
HF Energy	-474.345558
Nuclear repulsion energy	104.390943

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3100	3005	25.36
2	A'	3083	2988	5.87
3	A'	3034	2941	14.61
4	A'	2365	2292	43.36
5	A'	1579	1530	3.59
6	A'	1553	1505	4.17
7	A'	1482	1436	6.57
8	A'	1339	1297	39.93
9	A'	1118	1083	2.27
10	A'	983	953	4.99
11	A'	831	805	5.06
12	A'	608	590	2.14
13	A'	304	295	3.51
14	A"	3145	3048	18.35
15	A"	3104	3008	8.01
16	A"	1572	1524	7.24
17	A"	1321	1281	0.56
18	A"	1070	1037	0.02
19	A"	809	784	4.71
20	A"	249	242	0.91
21	A"	170	164	25.77

Atom	x (Å)	y (Å)	z (Å)
C1	1.540	0.743	0.000
C2	0.000	0.884	0.000
S3	-0.763	-0.888	0.000
H4	2.003	1.740	0.000
H5	1.876	0.199	0.892
H6	1.876	0.199	-0.892
H7	-0.351	1.403	0.897
H8	-0.351	1.403	-0.897
H9	-2.088	-0.490	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5461	2.8219	1.0995	1.0982	1.0982	2.1941	2.1941	3.8313
C2	1.5461		1.9292	2.1785	2.1878	2.1878	1.0944	1.0944	2.4991
S3	2.8219	1.9292		3.8156	2.9905	2.9905	2.4948	2.4948	1.3834
H4	1.0995	2.1785	3.8156		1.7858	1.7858	2.5415	2.5415	4.6592
H5	1.0982	2.1878	2.9905	1.7858		1.7848	2.5318	3.1005	4.1212
H6	1.0982	2.1878	2.9905	1.7858	1.7848		3.1005	2.5318	4.1212
H7	2.1941	1.0944	2.4948	2.5415	2.5318	3.1005		1.7946	2.7213
H8	2.1941	1.0944	2.4948	2.5415	3.1005	2.5318	1.7946		2.7213
H9	3.8313	2.4991	1.3834	4.6592	4.1212	4.1212	2.7213	2.7213

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: QCISD/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	108.075	C1	C2	H7	111.242
C1	C2	H8	111.242	C2	C1	H4	109.702
C2	C1	H5	110.509	C2	C1	H6	110.509
C2	S3	H9	96.564	S3	C2	H7	108.000
S3	C2	H8	108.000	H4	C1	H5	108.690
H4	C1	H6	108.690	H5	C1	H6	108.694
H7	C2	H8	110.148

	hartrees
Energy at 0K	-474.630100
Energy at 298.15K	-474.636385
HF Energy	-474.346217
Nuclear repulsion energy	104.252385

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3143	3046	13.98
2	A	3107	3011	10.72
3	A	3091	2995	27.02
4	A	3079	2984	3.31
5	A	3026	2933	17.43
6	A	2367	2294	39.42
7	A	1576	1527	2.94
8	A	1571	1522	9.33
9	A	1547	1499	3.85
10	A	1482	1436	5.19
11	A	1342	1300	18.19
12	A	1326	1286	4.20
13	A	1136	1101	11.29
14	A	1086	1053	1.04
15	A	973	944	5.40
16	A	879	852	13.09
17	A	741	719	2.13
18	A	602	583	5.48
19	A	324	314	1.28
20	A	261	253	1.92
21	A	214	208	25.57

Atom	x (Å)	y (Å)	z (Å)
C1	1.670	-0.376	-0.056
C2	0.550	0.676	0.092
S3	-1.204	-0.098	-0.082
H4	2.655	0.111	0.006
H5	1.606	-1.128	0.744
H6	1.586	-0.890	-1.022
H7	0.597	1.194	1.055
H8	0.589	1.416	-0.714
H9	-1.099	-0.929	1.019

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5438	2.8876	1.1007	1.0994	1.0975	2.2027	2.1948	3.0220
C2	1.5438		1.9254	2.1813	2.1891	2.1827	1.0947	1.0953	2.4815
S3	2.8876	1.9254		3.8658	3.1038	3.0481	2.4915	2.4307	1.3832
H4	1.1007	2.1813	3.8658		1.7837	1.7893	2.5516	2.5483	4.0258
H5	1.0994	2.1891	3.1038	1.7837		1.7823	2.5504	3.1038	2.7261
H6	1.0975	2.1827	3.0481	1.7893	1.7823		3.1038	2.5310	3.3731
H7	2.2027	1.0947	2.4915	2.5516	2.5504	3.1038		1.7834	2.7181
H8	2.1948	1.0953	2.4307	2.5483	3.1038	2.5310	1.7834		3.3699
H9	3.0220	2.4815	1.3832	4.0258	2.7261	3.3731	2.7181	3.3699

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	112.212	C1	C2	H7	112.069
C1	C2	H8	111.401	C2	C1	H4	110.015
C2	C1	H5	110.706	C2	C1	H6	110.309
C2	S3	H9	95.792	S3	C2	H7	107.989
S3	C2	H8	103.732	H4	C1	H5	108.338
H4	C1	H6	108.976	H5	C1	H6	108.442
H7	C2	H8	109.044

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: QCISD/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)