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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	-477.252371
Energy at 298.15K
HF Energy	-476.762912
Nuclear repulsion energy	106.734151

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	3157	22.43
2	A'	3092	3092	24.21
3	A'	3070	3070	21.85
4	A'	2742	2742	12.42
5	A'	1505	1505	1.37
6	A'	1497	1497	1.97
7	A'	1420	1420	1.98
8	A'	1315	1315	34.75
9	A'	1127	1127	1.61
10	A'	1017	1017	1.88
11	A'	877	877	1.63
12	A'	694	694	0.78
13	A'	308	308	1.89
14	A"	3165	3165	33.08
15	A"	3141	3141	1.51
16	A"	1494	1494	6.46
17	A"	1276	1276	0.60
18	A"	1052	1052	0.39
19	A"	794	794	2.21
20	A"	264	264	1.09
21	A"	183	183	17.19

Atom	x (Å)	y (Å)	z (Å)
C1	1.524	0.692	0.000
C2	0.000	0.833	0.000
S3	-0.761	-0.842	0.000
H4	1.999	1.688	0.000
H5	1.869	0.144	0.894
H6	1.869	0.144	-0.894
H7	-0.334	1.385	0.894
H8	-0.334	1.385	-0.894
H9	-2.046	-0.428	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5306	2.7516	1.1037	1.1037	1.1037	2.1755	2.1755	3.7419
C2	1.5306		1.8395	2.1745	2.1835	2.1835	1.1028	1.1028	2.4038
S3	2.7516	1.8395		3.7439	2.9473	2.9473	2.4377	2.4377	1.3505
H4	1.1037	2.1745	3.7439		1.7885	1.7885	2.5170	2.5170	4.5657
H5	1.1037	2.1835	2.9473	1.7885		1.7878	2.5287	3.0970	4.0567
H6	1.1037	2.1835	2.9473	1.7885	1.7878		3.0970	2.5287	4.0567
H7	2.1755	1.1028	2.4377	2.5170	2.5287	3.0970		1.7884	2.6498
H8	2.1755	1.1028	2.4377	2.5170	3.0970	2.5287	1.7884		2.6498
H9	3.7419	2.4038	1.3505	4.5657	4.0567	4.0567	2.6498	2.6498

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: CCSD=FULL/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	109.124	C1	C2	H7	110.347
C1	C2	H8	110.347	C2	C1	H4	110.217
C2	C1	H5	110.926	C2	C1	H6	110.926
C2	S3	H9	96.595	S3	C2	H7	109.322
S3	C2	H8	109.322	H4	C1	H5	108.247
H4	C1	H6	108.247	H5	C1	H6	108.184
H7	C2	H8	108.358

	hartrees
Energy at 0K	-477.253388
Energy at 298.15K	-477.259750
HF Energy	-476.763638
Nuclear repulsion energy	106.503190

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3167	3167	28.83
2	A	3147	3147	20.23
3	A	3139	3139	11.17
4	A	3093	3093	18.91
5	A	3064	3064	25.54
6	A	2734	2734	11.69
7	A	1499	1499	1.82
8	A	1493	1493	7.51
9	A	1482	1482	0.56
10	A	1419	1419	1.52
11	A	1320	1320	21.76
12	A	1288	1288	2.24
13	A	1133	1133	6.76
14	A	1084	1084	0.72
15	A	1007	1007	4.11
16	A	881	881	5.55
17	A	742	742	1.25
18	A	679	679	2.67
19	A	334	334	1.61
20	A	273	273	2.07
21	A	220	220	15.42

Atom	x (Å)	y (Å)	z (Å)
C1	1.644	-0.353	-0.053
C2	0.498	0.649	0.090
S3	-1.169	-0.102	-0.081
H4	2.620	0.162	0.018
H5	1.603	-1.116	0.745
H6	1.591	-0.874	-1.024
H7	0.557	1.188	1.050
H8	0.542	1.407	-0.711
H9	-1.073	-0.910	0.998

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5291	2.8244	1.1052	1.1043	1.1028	2.1850	2.1788	2.9662
C2	1.5291		1.8361	2.1775	2.1825	2.1799	1.1030	1.1038	2.3921
S3	2.8244	1.8361		3.7986	3.0651	3.0165	2.4334	2.3668	1.3514
H4	1.1052	2.1775	3.7986		1.7869	1.7936	2.5239	2.5292	3.9678
H5	1.1043	2.1825	3.0651	1.7869		1.7851	2.5480	3.1001	2.6963
H6	1.1028	2.1799	3.0165	1.7936	1.7851		3.1017	2.5302	3.3443
H7	2.1850	1.1030	2.4334	2.5239	2.5480	3.1017		1.7749	2.6568
H8	2.1788	1.1038	2.3668	2.5292	3.1001	2.5302	1.7749		3.3012
H9	2.9662	2.3921	1.3514	3.9678	2.6963	3.3443	2.6568	3.3012

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.824	C1	C2	H7	111.190
C1	C2	H8	110.655	C2	C1	H4	110.469
C2	C1	H5	110.916	C2	C1	H6	110.805
C2	S3	H9	96.070	S3	C2	H7	109.227
S3	C2	H8	104.458	H4	C1	H5	107.942
H4	C1	H6	108.649	H5	C1	H6	107.960
H7	C2	H8	107.080

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: CCSD=FULL/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)