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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	-477.299713
Energy at 298.15K
HF Energy	-476.769155
Nuclear repulsion energy	106.419521

Atom	x (Å)	y (Å)	z (Å)
C1	1.527	0.691	0.000
C2	0.000	0.844	0.000
S3	-0.761	-0.844	0.000
H4	2.008	1.684	0.000
H5	1.867	0.141	0.895
H6	1.867	0.141	-0.895
H7	-0.335	1.388	0.898
H8	-0.335	1.388	-0.898
H9	-2.054	-0.440	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5347	2.7552	1.1041	1.1041	1.1041	2.1821	2.1821	3.7557
C2	1.5347		1.8519	2.1770	2.1865	2.1865	1.1022	1.1022	2.4227
S3	2.7552	1.8519		3.7501	2.9458	2.9458	2.4433	2.4433	1.3548
H4	1.1041	2.1770	3.7501		1.7899	1.7899	2.5274	2.5274	4.5847
H5	1.1041	2.1865	2.9458	1.7899		1.7903	2.5308	3.1017	4.0638
H6	1.1041	2.1865	2.9458	1.7899	1.7903		3.1017	2.5308	4.0638
H7	2.1821	1.1022	2.4433	2.5274	2.5308	3.1017		1.7961	2.6651
H8	2.1821	1.1022	2.4433	2.5274	3.1017	2.5308	1.7961		2.6651
H9	3.7557	2.4227	1.3548	4.5847	4.0638	4.0638	2.6651	2.6651

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.531	C1	C2	H7	110.619
C1	C2	H8	110.619	C2	C1	H4	110.109
C2	C1	H5	110.854	C2	C1	H6	110.854
C2	S3	H9	96.921	S3	C2	H7	108.949
S3	C2	H8	108.949	H4	C1	H5	108.298
H4	C1	H6	108.298	H5	C1	H6	108.342
H7	C2	H8	109.135

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: QCISD(T)=FULL/aug-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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-477.300591
Energy at 298.15K	-477.306866
HF Energy	-476.769668
Nuclear repulsion energy	106.189772

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3123	3030
2	A	3104	3011
3	A	3095	3003
4	A	3056	2964
5	A	3020	2930
6	A	2683	2603
7	A	1477	1433
8	A	1473	1429
9	A	1458	1414
10	A	1393	1351
11	A	1292	1254
12	A	1266	1228
13	A	1111	1078
14	A	1065	1033
15	A	985	956
16	A	862	836
17	A	728	707
18	A	656	637
19	A	327	317
20	A	254	247
21	A	204	197

Atom	x (Å)	y (Å)	z (Å)
C1	1.646	-0.358	-0.053
C2	0.505	0.656	0.090
S3	-1.171	-0.102	-0.082
H4	2.625	0.152	0.010
H5	1.600	-1.115	0.750
H6	1.582	-0.882	-1.021
H7	0.557	1.192	1.052
H8	0.546	1.410	-0.716
H9	-1.080	-0.906	1.007

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5334	2.8289	1.1057	1.1045	1.1032	2.1930	2.1855	2.9760
C2	1.5334		1.8478	2.1807	2.1846	2.1820	1.1026	1.1039	2.4071
S3	2.8289	1.8478		3.8059	3.0654	3.0115	2.4387	2.3740	1.3559
H4	1.1057	2.1807	3.8059		1.7897	1.7952	2.5385	2.5366	3.9802
H5	1.1045	2.1846	3.0654	1.7897		1.7870	2.5495	3.1042	2.7008
H6	1.1032	2.1820	3.0115	1.7952	1.7870		3.1067	2.5340	3.3467
H7	2.1930	1.1026	2.4387	2.5385	2.5495	3.1067		1.7813	2.6615
H8	2.1855	1.1039	2.3740	2.5366	3.1042	2.5340	1.7813		3.3125
H9	2.9760	2.4071	1.3559	3.9802	2.7008	3.3467	2.6615	3.3125

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.253	C1	C2	H7	111.559
C1	C2	H8	110.880	C2	C1	H4	110.393
C2	C1	H5	110.767	C2	C1	H6	110.645
C2	S3	H9	96.204	S3	C2	H7	108.860
S3	C2	H8	104.234	H4	C1	H5	108.140
H4	C1	H6	108.727	H5	C1	H6	108.086
H7	C2	H8	107.668

All results from a given calculation for CH3CH2SH (ethanethiol)

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

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)