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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	-477.396610
Energy at 298.15K
HF Energy	-476.806117
Nuclear repulsion energy	107.565372

Atom	x (Å)	y (Å)	z (Å)
C1	1.516	0.680	0.000
C2	0.000	0.833	0.000
S3	-0.756	-0.832	0.000
H4	1.993	1.661	0.000
H5	1.852	0.136	0.884
H6	1.852	0.136	-0.884
H7	-0.331	1.372	0.885
H8	-0.331	1.372	-0.885
H9	-2.036	-0.435	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5234	2.7290	1.0907	1.0908	1.0908	2.1622	2.1622	3.7224
C2	1.5234		1.8287	2.1579	2.1668	2.1668	1.0886	1.0886	2.3982
S3	2.7290	1.8287		3.7109	2.9185	2.9185	2.4137	2.4137	1.3402
H4	1.0907	2.1579	3.7109		1.7682	1.7682	2.5036	2.5036	4.5410
H5	1.0908	2.1668	2.9185	1.7682		1.7675	2.5088	3.0699	4.0272
H6	1.0908	2.1668	2.9185	1.7682	1.7675		3.0699	2.5088	4.0272
H7	2.1622	1.0886	2.4137	2.5036	2.5088	3.0699		1.7709	2.6373
H8	2.1622	1.0886	2.4137	2.5036	3.0699	2.5088	1.7709		2.6373
H9	3.7224	2.3982	1.3402	4.5410	4.0272	4.0272	2.6373	2.6373

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.660	C1	C2	H7	110.641
C1	C2	H8	110.641	C2	C1	H4	110.174
C2	C1	H5	110.879	C2	C1	H6	110.879
C2	S3	H9	97.158	S3	C2	H7	109.006
S3	C2	H8	109.006	H4	C1	H5	108.298
H4	C1	H6	108.298	H5	C1	H6	108.225
H7	C2	H8	108.855

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: CCSD/aug-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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-477.397274
Energy at 298.15K
HF Energy	-476.806618
Nuclear repulsion energy	107.273042

Atom	x (Å)	y (Å)	z (Å)
C1	1.634	-0.353	-0.053
C2	0.497	0.648	0.090
S3	-1.161	-0.100	-0.080
H4	2.599	0.153	0.026
H5	1.584	-1.110	0.731
H6	1.583	-0.860	-1.016
H7	0.547	1.175	1.042
H8	0.537	1.398	-0.701
H9	-1.067	-0.924	0.974

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5214	2.8058	1.0924	1.0910	1.0897	2.1705	2.1647	2.9452
C2	1.5214		1.8268	2.1606	2.1643	2.1629	1.0887	1.0901	2.3873
S3	2.8058	1.8268		3.7696	3.0346	2.9970	2.4083	2.3481	1.3408
H4	1.0924	2.1606	3.7696		1.7671	1.7728	2.5072	2.5155	3.9366
H5	1.0910	2.1643	3.0346	1.7671		1.7644	2.5281	3.0715	2.6683
H6	1.0897	2.1629	2.9970	1.7728	1.7644		3.0736	2.5083	3.3147
H7	2.1705	1.0887	2.4083	2.5072	2.5281	3.0736		1.7566	2.6480
H8	2.1647	1.0901	2.3481	2.5155	3.0715	2.5083	1.7566		3.2816
H9	2.9452	2.3873	1.3408	3.9366	2.6683	3.3147	2.6480	3.2816

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.549	C1	C2	H7	111.447
C1	C2	H8	110.894	C2	C1	H4	110.427
C2	C1	H5	110.811	C2	C1	H6	110.775
C2	S3	H9	96.610	S3	C2	H7	108.730
S3	C2	H8	104.362	H4	C1	H5	108.058
H4	C1	H6	108.663	H5	C1	H6	108.014
H7	C2	H8	107.460

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: CCSD/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)