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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	-477.297466
Energy at 298.15K
HF Energy	-476.788588
Nuclear repulsion energy	106.982066

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3128	3013
2	A'	3080	2967
3	A'	3051	2938
4	A'	2712	2612
5	A'	1511	1456
6	A'	1500	1445
7	A'	1440	1387
8	A'	1338	1288
9	A'	1124	1083
10	A'	1006	969
11	A'	871	839
12	A'	681	656
13	A'	306	295
14	A"	3144	3029
15	A"	3121	3006
16	A"	1497	1442
17	A"	1279	1232
18	A"	1060	1021
19	A"	800	770
20	A"	266	257
21	A"	142	137

Atom	x (Å)	y (Å)	z (Å)
C1	1.519	0.697	0.000
C2	0.000	0.837	0.000
S3	-0.758	-0.845	0.000
H4	1.987	1.685	0.000
H5	1.863	0.156	0.886
H6	1.863	0.156	-0.886
H7	-0.330	1.378	0.888
H8	-0.330	1.378	-0.888
H9	-2.037	-0.432	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5256	2.7503	1.0933	1.0931	1.0931	2.1616	2.1616	3.7312
C2	1.5256		1.8447	2.1608	2.1718	2.1718	1.0912	1.0912	2.3998
S3	2.7503	1.8447		3.7334	2.9420	2.9420	2.4321	2.4321	1.3444
H4	1.0933	2.1608	3.7334		1.7711	1.7711	2.5005	2.5005	4.5472
H5	1.0931	2.1718	2.9420	1.7711		1.7716	2.5101	3.0736	4.0422
H6	1.0931	2.1718	2.9420	1.7711	1.7716		3.0736	2.5101	4.0422
H7	2.1616	1.0912	2.4321	2.5005	2.5101	3.0736		1.7759	2.6417
H8	2.1616	1.0912	2.4321	2.5005	3.0736	2.5101	1.7759		2.6417
H9	3.7312	2.3998	1.3444	4.5472	4.0422	4.0422	2.6417	2.6417

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: QCISD(T)/TZVP

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	109.010	C1	C2	H7	110.284
C1	C2	H8	110.284	C2	C1	H4	110.096
C2	C1	H5	110.984	C2	C1	H6	110.984
C2	S3	H9	96.351	S3	C2	H7	109.159
S3	C2	H8	109.159	H4	C1	H5	108.208
H4	C1	H6	108.208	H5	C1	H6	108.263
H7	C2	H8	108.921

	hartrees
Energy at 0K	-477.298689
Energy at 298.15K	-477.305063
HF Energy	-476.788955
Nuclear repulsion energy	106.839593

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3144	3028
2	A	3125	3010
3	A	3113	2998
4	A	3080	2967
5	A	3043	2931
6	A	2705	2606
7	A	1505	1450
8	A	1499	1444
9	A	1484	1429
10	A	1439	1386
11	A	1342	1293
12	A	1291	1243
13	A	1137	1095
14	A	1082	1042
15	A	999	962
16	A	883	851
17	A	751	724
18	A	671	646
19	A	334	322
20	A	279	269
21	A	221	213

Atom	x (Å)	y (Å)	z (Å)
C1	1.637	-0.355	-0.056
C2	0.503	0.653	0.091
S3	-1.169	-0.098	-0.076
H4	2.606	0.150	0.003
H5	1.598	-1.105	0.739
H6	1.570	-0.876	-1.013
H7	0.568	1.179	1.045
H8	0.548	1.402	-0.703
H9	-1.020	-0.979	0.930

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5242	2.8178	1.0949	1.0938	1.0923	2.1695	2.1658	2.9015
C2	1.5242		1.8404	2.1647	2.1703	2.1670	1.0915	1.0923	2.3846
S3	2.8178	1.8404		3.7846	3.0552	2.9977	2.4294	2.3642	1.3452
H4	1.0949	2.1647	3.7846		1.7709	1.7779	2.5102	2.5107	3.9096
H5	1.0938	2.1703	3.0552	1.7709		1.7674	2.5240	3.0769	2.6275
H6	1.0923	2.1670	2.9977	1.7779	1.7674		3.0764	2.5157	3.2390
H7	2.1695	1.0915	2.4294	2.5102	2.5240	3.0764		1.7630	2.6813
H8	2.1658	1.0923	2.3642	2.5107	3.0769	2.5157	1.7630		3.2850
H9	2.9015	2.3846	1.3452	3.9096	2.6275	3.2390	2.6813	3.2850

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.417	C1	C2	H7	110.996
C1	C2	H8	110.653	C2	C1	H4	110.409
C2	C1	H5	110.925	C2	C1	H6	110.744
C2	S3	H9	95.676	S3	C2	H7	109.235
S3	C2	H8	104.540	H4	C1	H5	108.018
H4	C1	H6	108.752	H5	C1	H6	107.898
H7	C2	H8	107.667

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: QCISD(T)/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)