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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	-477.388838
Energy at 298.15K
HF Energy	-476.807337
Nuclear repulsion energy	107.754828

Atom	x (Å)	y (Å)	z (Å)
C1	1.515	0.676	0.000
C2	0.000	0.829	0.000
S3	-0.756	-0.829	0.000
H4	1.993	1.655	0.000
H5	1.851	0.133	0.882
H6	1.851	0.133	-0.882
H7	-0.328	1.372	0.883
H8	-0.328	1.372	-0.883
H9	-2.031	-0.432	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5227	2.7251	1.0893	1.0894	1.0894	2.1587	2.1587	3.7155
C2	1.5227		1.8231	2.1576	2.1657	2.1657	1.0874	1.0874	2.3910
S3	2.7251	1.8231		3.7058	2.9159	2.9159	2.4109	2.4109	1.3357
H4	1.0893	2.1576	3.7058		1.7651	1.7651	2.4994	2.4994	4.5335
H5	1.0894	2.1657	2.9159	1.7651		1.7645	2.5065	3.0660	4.0213
H6	1.0894	2.1657	2.9159	1.7651	1.7645		3.0660	2.5065	4.0213
H7	2.1587	1.0874	2.4109	2.4994	2.5065	3.0660		1.7669	2.6340
H8	2.1587	1.0874	2.4109	2.4994	3.0660	2.5065	1.7669		2.6340
H9	3.7155	2.3910	1.3357	4.5335	4.0213	4.0213	2.6340	2.6340

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.739	C1	C2	H7	110.477
C1	C2	H8	110.477	C2	C1	H4	110.280
C2	C1	H5	110.920	C2	C1	H6	110.920
C2	S3	H9	97.180	S3	C2	H7	109.232
S3	C2	H8	109.232	H4	C1	H5	108.228
H4	C1	H6	108.228	H5	C1	H6	108.166
H7	C2	H8	108.661

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: CCD/cc-pCVTZ

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	-477.389559
Energy at 298.15K
HF Energy	-476.807862
Nuclear repulsion energy	107.486057

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3159	25.00
2	A	3140	3140	9.72
3	A	3132	3132	18.45
4	A	3095	3095	12.60
5	A	3061	3061	21.74
6	A	2737	2737	3.81
7	A	1520	1520	2.33
8	A	1514	1514	8.56
9	A	1501	1501	1.15
10	A	1433	1433	3.24
11	A	1333	1333	17.66
12	A	1302	1302	1.92
13	A	1141	1141	6.61
14	A	1087	1087	0.25
15	A	1009	1009	4.43
16	A	889	889	5.47
17	A	747	747	1.28
18	A	687	687	2.12
19	A	333	333	1.31
20	A	260	260	1.51
21	A	209	209	13.15

Atom	x (Å)	y (Å)	z (Å)
C1	1.632	-0.350	-0.053
C2	0.492	0.646	0.090
S3	-1.158	-0.101	-0.079
H4	2.595	0.157	0.021
H5	1.588	-1.105	0.733
H6	1.581	-0.862	-1.012
H7	0.548	1.177	1.037
H8	0.533	1.394	-0.701
H9	-1.060	-0.925	0.969

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5209	2.8021	1.0909	1.0898	1.0885	2.1675	2.1612	2.9366
C2	1.5209		1.8197	2.1603	2.1635	2.1619	1.0878	1.0891	2.3771
S3	2.8021	1.8197		3.7640	3.0352	2.9928	2.4063	2.3415	1.3365
H4	1.0909	2.1603	3.7640		1.7640	1.7701	2.5034	2.5107	3.9283
H5	1.0898	2.1635	3.0352	1.7640		1.7617	2.5264	3.0679	2.6654
H6	1.0885	2.1619	2.9928	1.7701	1.7617		3.0702	2.5066	3.3024
H7	2.1675	1.0878	2.4063	2.5034	2.5264	3.0702		1.7521	2.6473
H8	2.1612	1.0891	2.3415	2.5107	3.0679	2.5066	1.7521		3.2717
H9	2.9366	2.3771	1.3365	3.9283	2.6654	3.3024	2.6473	3.2717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.730	C1	C2	H7	111.292
C1	C2	H8	110.712	C2	C1	H4	110.531
C2	C1	H5	110.849	C2	C1	H6	110.805
C2	S3	H9	96.531	S3	C2	H7	109.107
S3	C2	H8	104.396	H4	C1	H5	107.985
H4	C1	H6	108.624	H5	C1	H6	107.949
H7	C2	H8	107.198

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: CCD/cc-pCVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)