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	hartrees
Energy at 0K	-477.369700
Energy at 298.15K
HF Energy	-476.798794
Nuclear repulsion energy	107.761106

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3161	20.49
2	A'	3109	3109	16.71
3	A'	3080	3080	17.20
4	A'	2744	2744	2.26
5	A'	1530	1530	2.65
6	A'	1520	1520	3.04
7	A'	1439	1439	2.91
8	A'	1326	1326	27.44
9	A'	1133	1133	1.35
10	A'	1016	1016	2.48
11	A'	882	882	1.28
12	A'	705	705	0.85
13	A'	309	309	1.72
14	A"	3173	3173	19.33
15	A"	3150	3150	1.50
16	A"	1521	1521	8.72
17	A"	1289	1289	0.33
18	A"	1066	1066	0.44
19	A"	799	799	2.67
20	A"	258	258	1.26
21	A"	180	180	13.16

Atom	x (Å)	y (Å)	z (Å)
C1	1.516	0.675	0.000
C2	0.000	0.829	0.000
S3	-0.757	-0.828	0.000
H4	1.993	1.654	0.000
H5	1.852	0.132	0.882
H6	1.852	0.132	-0.882
H7	-0.327	1.371	0.884
H8	-0.327	1.371	-0.884
H9	-2.033	-0.431	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5242	2.7251	1.0889	1.0891	1.0891	2.1600	2.1600	3.7173
C2	1.5242		1.8221	2.1569	2.1671	2.1671	1.0872	1.0872	2.3918
S3	2.7251	1.8221		3.7043	2.9168	2.9168	2.4089	2.4089	1.3362
H4	1.0889	2.1569	3.7043		1.7648	1.7648	2.4992	2.4992	4.5336
H5	1.0891	2.1671	2.9168	1.7648		1.7645	2.5074	3.0670	4.0235
H6	1.0891	2.1671	2.9168	1.7648	1.7645		3.0670	2.5074	4.0235
H7	2.1600	1.0872	2.4089	2.4992	2.5074	3.0670		1.7679	2.6339
H8	2.1600	1.0872	2.4089	2.4992	3.0670	2.5074	1.7679		2.6339
H9	3.7173	2.3918	1.3362	4.5336	4.0235	4.0235	2.6339	2.6339

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.721	C1	C2	H7	110.494
C1	C2	H8	110.494	C2	C1	H4	110.150
C2	C1	H5	110.947	C2	C1	H6	110.947
C2	S3	H9	97.258	S3	C2	H7	109.162
S3	C2	H8	109.162	H4	C1	H5	108.246
H4	C1	H6	108.246	H5	C1	H6	108.210
H7	C2	H8	108.783

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: MP3/6-311+G(3df,2p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: MP3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CH₂SH (ethanethiol)