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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	C1	¹A

	hartrees
Energy at 0K	-477.409593
Energy at 298.15K
HF Energy	-476.804690
Nuclear repulsion energy	107.365467

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3118	2957
2	A'	3069	2912
3	A'	3040	2884
4	A'	2705	2566
5	A'	1510	1432
6	A'	1496	1419
7	A'	1413	1341
8	A'	1301	1234
9	A'	1115	1058
10	A'	1001	950
11	A'	860	816
12	A'	684	649
13	A'	301	286
14	A"	3131	2970
15	A"	3108	2948
16	A"	1500	1423
17	A"	1272	1206
18	A"	1046	992
19	A"	789	748
20	A"	254	241
21	A"	176	166

Atom	x (Å)	y (Å)	z (Å)
C1	1.517	0.682	0.000
C2	0.000	0.836	0.000
S3	-0.757	-0.835	0.000
H4	1.997	1.663	0.000
H5	1.852	0.137	0.884
H6	1.852	0.137	-0.884
H7	-0.331	1.377	0.886
H8	-0.331	1.377	-0.886
H9	-2.037	-0.434	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5252	2.7338	1.0917	1.0916	1.0916	2.1642	2.1642	3.7252
C2	1.5252		1.8346	2.1614	2.1685	2.1685	1.0897	1.0897	2.4001
S3	2.7338	1.8346		3.7179	2.9213	2.9213	2.4209	2.4209	1.3416
H4	1.0917	2.1614	3.7179		1.7697	1.7697	2.5071	2.5071	4.5460
H5	1.0916	2.1685	2.9213	1.7697		1.7686	2.5108	3.0724	4.0290
H6	1.0916	2.1685	2.9213	1.7697	1.7686		3.0724	2.5108	4.0290
H7	2.1642	1.0897	2.4209	2.5071	2.5108	3.0724		1.7727	2.6409
H8	2.1642	1.0897	2.4209	2.5071	3.0724	2.5108	1.7727		2.6409
H9	3.7252	2.4001	1.3416	4.5460	4.0290	4.0290	2.6409	2.6409

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: QCISD(T)/cc-pVTZ

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	108.562	C1	C2	H7	110.613
C1	C2	H8	110.613	C2	C1	H4	110.266
C2	C1	H5	110.839	C2	C1	H6	110.839
C2	S3	H9	96.943	S3	C2	H7	109.085
S3	C2	H8	109.085	H4	C1	H5	108.301
H4	C1	H6	108.301	H5	C1	H6	108.207
H7	C2	H8	108.853

	hartrees
Energy at 0K	-477.408984
Energy at 298.15K
HF Energy	-476.803292
Nuclear repulsion energy	107.588951

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: QCISD(T)/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)