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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	-477.204656
Energy at 298.15K
HF Energy	-476.770549
Nuclear repulsion energy	107.053708

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3193	3193	27.77
2	A'	3148	3148	20.52
3	A'	3113	3113	21.53
4	A'	2792	2792	4.49
5	A'	1532	1532	1.69
6	A'	1519	1519	2.62
7	A'	1447	1447	2.86
8	A'	1341	1341	32.45
9	A'	1147	1147	1.31
10	A'	1030	1030	2.60
11	A'	888	888	1.36
12	A'	704	704	1.63
13	A'	314	314	1.97
14	A"	3211	3211	25.34
15	A"	3188	3188	3.83
16	A"	1523	1523	7.64
17	A"	1300	1300	0.26
18	A"	1077	1077	0.47
19	A"	806	806	2.20
20	A"	259	259	0.86
21	A"	173	173	14.46

Atom	x (Å)	y (Å)	z (Å)
C1	1.521	0.692	0.000
C2	0.000	0.833	0.000
S3	-0.758	-0.840	0.000
H4	1.990	1.683	0.000
H5	1.865	0.150	0.888
H6	1.865	0.150	-0.888
H7	-0.334	1.375	0.890
H8	-0.334	1.375	-0.890
H9	-2.044	-0.446	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5275	2.7464	1.0963	1.0961	1.0961	2.1675	2.1675	3.7424
C2	1.5275		1.8373	2.1638	2.1757	2.1757	1.0941	1.0941	2.4116
S3	2.7464	1.8373		3.7309	2.9410	2.9410	2.4248	2.4248	1.3448
H4	1.0963	2.1638	3.7309		1.7763	1.7763	2.5073	2.5073	4.5615
H5	1.0961	2.1757	2.9410	1.7763		1.7767	2.5168	3.0817	4.0526
H6	1.0961	2.1757	2.9410	1.7763	1.7767		3.0817	2.5168	4.0526
H7	2.1675	1.0941	2.4248	2.5073	2.5168	3.0817		1.7801	2.6523
H8	2.1675	1.0941	2.4248	2.5073	3.0817	2.5168	1.7801		2.6523
H9	3.7424	2.4116	1.3448	4.5615	4.0526	4.0526	2.6523	2.6523

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: CISD/daug-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	109.069	C1	C2	H7	110.454
C1	C2	H8	110.454	C2	C1	H4	110.028
C2	C1	H5	110.982	C2	C1	H6	110.982
C2	S3	H9	97.345	S3	C2	H7	108.971
S3	C2	H8	108.971	H4	C1	H5	108.235
H4	C1	H6	108.235	H5	C1	H6	108.285
H7	C2	H8	108.889

	hartrees
Energy at 0K	-477.205410
Energy at 298.15K
HF Energy	-476.771129
Nuclear repulsion energy	106.818693

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3210	3210	29.23
2	A	3191	3191	5.87
3	A	3181	3181	29.82
4	A	3147	3147	14.03
5	A	3107	3107	25.83
6	A	2785	2785	4.08
7	A	1526	1526	1.92
8	A	1521	1521	8.33
9	A	1506	1506	0.76
10	A	1445	1445	3.17
11	A	1349	1349	21.26
12	A	1314	1314	2.44
13	A	1155	1155	6.67
14	A	1103	1103	0.39
15	A	1023	1023	5.12
16	A	895	895	5.26
17	A	753	753	1.03
18	A	691	691	3.64
19	A	338	338	1.03
20	A	263	263	1.14
21	A	209	209	13.74

Atom	x (Å)	y (Å)	z (Å)
C1	1.641	-0.354	-0.053
C2	0.500	0.648	0.090
S3	-1.166	-0.101	-0.081
H4	2.609	0.159	0.025
H5	1.596	-1.113	0.737
H6	1.593	-0.866	-1.020
H7	0.553	1.178	1.046
H8	0.544	1.401	-0.705
H9	-1.089	-0.912	0.990

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5259	2.8185	1.0978	1.0965	1.0952	2.1765	2.1702	2.9750
C2	1.5259		1.8339	2.1663	2.1735	2.1720	1.0943	1.0956	2.4012
S3	2.8185	1.8339		3.7849	3.0533	3.0123	2.4206	2.3591	1.3455
H4	1.0978	2.1663	3.7849		1.7753	1.7814	2.5113	2.5180	3.9685
H5	1.0965	2.1735	3.0533	1.7753		1.7742	2.5359	3.0836	2.7043
H6	1.0952	2.1720	3.0123	1.7814	1.7742		3.0859	2.5172	3.3510
H7	2.1765	1.0943	2.4206	2.5113	2.5359	3.0859		1.7655	2.6578
H8	2.1702	1.0956	2.3591	2.5180	3.0836	2.5172	1.7655		3.2992
H9	2.9750	2.4012	1.3455	3.9685	2.7043	3.3510	2.6578	3.2992

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.734	C1	C2	H7	111.263
C1	C2	H8	110.690	C2	C1	H4	110.243
C2	C1	H5	110.899	C2	C1	H6	110.858
C2	S3	H9	96.890	S3	C2	H7	108.877
S3	C2	H8	104.439	H4	C1	H5	108.001
H4	C1	H6	108.647	H5	C1	H6	108.100
H7	C2	H8	107.449

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: CISD/daug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)