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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	-477.266195
Energy at 298.15K
HF Energy	-476.762680
Nuclear repulsion energy	106.569367

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3141	3012
2	A'	3072	2946
3	A'	3052	2927
4	A'	2723	2611
5	A'	1496	1434
6	A'	1484	1424
7	A'	1406	1349
8	A'	1299	1246
9	A'	1116	1070
10	A'	1006	965
11	A'	866	830
12	A'	682	654
13	A'	304	292
14	A"	3148	3019
15	A"	3123	2995
16	A"	1485	1424
17	A"	1265	1213
18	A"	1042	999
19	A"	786	754
20	A"	262	251
21	A"	179	172

Atom	x (Å)	y (Å)	z (Å)
C1	1.526	0.692	0.000
C2	0.000	0.836	0.000
S3	-0.761	-0.843	0.000
H4	2.004	1.688	0.000
H5	1.869	0.142	0.895
H6	1.869	0.142	-0.895
H7	-0.335	1.388	0.896
H8	-0.335	1.388	-0.896
H9	-2.047	-0.425	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5325	2.7544	1.1051	1.1051	1.1051	2.1796	2.1796	3.7433
C2	1.5325		1.8442	2.1777	2.1855	2.1855	1.1045	1.1045	2.4045
S3	2.7544	1.8442		3.7490	2.9481	2.9481	2.4423	2.4423	1.3523
H4	1.1051	2.1777	3.7490		1.7912	1.7912	2.5230	2.5230	4.5693
H5	1.1051	2.1855	2.9481	1.7912		1.7904	2.5319	3.1015	4.0571
H6	1.1051	2.1855	2.9481	1.7912	1.7904		3.1015	2.5319	4.0571
H7	2.1796	1.1045	2.4423	2.5230	2.5319	3.1015		1.7923	2.6498
H8	2.1796	1.1045	2.4423	2.5230	3.1015	2.5319	1.7923		2.6498
H9	3.7433	2.4045	1.3523	4.5693	4.0571	4.0571	2.6498	2.6498

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: QCISD(T)=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	108.966	C1	C2	H7	110.436
C1	C2	H8	110.436	C2	C1	H4	110.253
C2	C1	H5	110.868	C2	C1	H6	110.868
C2	S3	H9	96.353	S3	C2	H7	109.261
S3	C2	H8	109.261	H4	C1	H5	108.279
H4	C1	H6	108.279	H5	C1	H6	108.201
H7	C2	H8	108.460

	hartrees
Energy at 0K	-477.267302
Energy at 298.15K	-477.273637
HF Energy	-476.763399
Nuclear repulsion energy	106.344170

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3151	3022
2	A	3131	3002
3	A	3121	2993
4	A	3073	2947
5	A	3045	2921
6	A	2714	2603
7	A	1489	1428
8	A	1483	1422
9	A	1470	1410
10	A	1405	1348
11	A	1305	1251
12	A	1276	1224
13	A	1122	1076
14	A	1074	1030
15	A	997	956
16	A	871	835
17	A	735	705
18	A	668	640
19	A	331	317
20	A	271	260
21	A	219	210

Atom	x (Å)	y (Å)	z (Å)
C1	1.646	-0.355	-0.053
C2	0.500	0.651	0.090
S3	-1.171	-0.102	-0.081
H4	2.623	0.162	0.007
H5	1.609	-1.112	0.752
H6	1.585	-0.883	-1.021
H7	0.560	1.191	1.052
H8	0.543	1.409	-0.713
H9	-1.067	-0.911	0.999

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5311	2.8280	1.1067	1.1058	1.1042	2.1883	2.1821	2.9631
C2	1.5311		1.8400	2.1802	2.1848	2.1820	1.1048	1.1055	2.3920
S3	2.8280	1.8400		3.8037	3.0720	3.0140	2.4388	2.3706	1.3534
H4	1.1067	2.1802	3.8037		1.7900	1.7964	2.5310	2.5299	3.9690
H5	1.1058	2.1848	3.0720	1.7900		1.7877	2.5479	3.1041	2.6951
H6	1.1042	2.1820	3.0140	1.7964	1.7877		3.1057	2.5358	3.3338
H7	2.1883	1.1048	2.4388	2.5310	2.5479	3.1057		1.7785	2.6587
H8	2.1821	1.1055	2.3706	2.5299	3.1041	2.5358	1.7785		3.3029
H9	2.9631	2.3920	1.3534	3.9690	2.6951	3.3338	2.6587	3.3029

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.730	C1	C2	H7	111.212
C1	C2	H8	110.672	C2	C1	H4	110.453
C2	C1	H5	110.870	C2	C1	H6	110.749
C2	S3	H9	95.815	S3	C2	H7	109.267
S3	C2	H8	104.403	H4	C1	H5	108.009
H4	C1	H6	108.686	H5	C1	H6	107.979
H7	C2	H8	107.156

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: QCISD(T)=FULL/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)