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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	-477.183164
Energy at 298.15K	-477.189474
HF Energy	-476.734949
Nuclear repulsion energy	107.268502

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	2997	23.70
2	A'	3102	2946	22.64
3	A'	3078	2924	18.37
4	A'	2716	2579	27.08
5	A'	1556	1477	1.78
6	A'	1547	1469	4.44
7	A'	1471	1398	4.76
8	A'	1368	1299	36.69
9	A'	1152	1094	2.65
10	A'	1034	982	1.93
11	A'	898	853	3.28
12	A'	708	672	0.58
13	A'	315	299	2.32
14	A"	3166	3007	32.01
15	A"	3145	2987	0.17
16	A"	1545	1468	7.73
17	A"	1313	1247	0.51
18	A"	1095	1040	0.50
19	A"	816	775	3.51
20	A"	266	252	1.31
21	A"	182	172	20.63

Atom	x (Å)	y (Å)	z (Å)
C1	1.518	0.685	0.000
C2	0.000	0.828	0.000
S3	-0.758	-0.836	0.000
H4	1.986	1.676	0.000
H5	1.862	0.143	0.888
H6	1.862	0.143	-0.888
H7	-0.327	1.378	0.888
H8	-0.327	1.378	-0.888
H9	-2.040	-0.418	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5249	2.7375	1.0962	1.0958	1.0958	2.1620	2.1620	3.7251
C2	1.5249		1.8287	2.1594	2.1735	2.1735	1.0948	1.0948	2.3904
S3	2.7375	1.8287		3.7203	2.9342	2.9342	2.4242	2.4242	1.3484
H4	1.0962	2.1594	3.7203		1.7764	1.7764	2.4956	2.4956	4.5380
H5	1.0958	2.1735	2.9342	1.7764		1.7768	2.5129	3.0777	4.0405
H6	1.0958	2.1735	2.9342	1.7764	1.7768		3.0777	2.5129	4.0405
H7	2.1620	1.0948	2.4242	2.4956	2.5129	3.0777		1.7770	2.6360
H8	2.1620	1.0948	2.4242	2.4956	3.0777	2.5129	1.7770		2.6360
H9	3.7251	2.3904	1.3484	4.5380	4.0405	4.0405	2.6360	2.6360

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: CCSD=FULL/6-31G*

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	109.091	C1	C2	H7	110.157
C1	C2	H8	110.157	C2	C1	H4	109.865
C2	C1	H5	111.006	C2	C1	H6	111.006
C2	S3	H9	96.423	S3	C2	H7	109.459
S3	C2	H8	109.459	H4	C1	H5	108.268
H4	C1	H6	108.268	H5	C1	H6	108.337
H7	C2	H8	108.503

	hartrees
Energy at 0K	-477.183938
Energy at 298.15K	-477.190330
HF Energy	-476.735438
Nuclear repulsion energy	107.040706

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3167	3008	29.02
2	A	3148	2990	14.68
3	A	3139	2981	15.91
4	A	3101	2945	15.88
5	A	3071	2917	22.00
6	A	2709	2573	24.43
7	A	1550	1472	2.98
8	A	1543	1466	8.77
9	A	1534	1457	1.65
10	A	1469	1396	3.81
11	A	1373	1304	18.47
12	A	1324	1258	2.76
13	A	1168	1110	12.42
14	A	1108	1052	0.19
15	A	1027	976	4.73
16	A	906	860	8.99
17	A	764	726	1.76
18	A	696	661	2.50
19	A	340	323	1.96
20	A	273	260	2.34
21	A	224	213	18.68

Atom	x (Å)	y (Å)	z (Å)
C1	1.637	-0.351	-0.054
C2	0.494	0.646	0.091
S3	-1.164	-0.099	-0.079
H4	2.603	0.164	0.016
H5	1.602	-1.110	0.737
H6	1.585	-0.866	-1.019
H7	0.556	1.177	1.047
H8	0.543	1.402	-0.700
H9	-1.054	-0.944	0.966

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5239	2.8123	1.0973	1.0965	1.0949	2.1721	2.1654	2.9387
C2	1.5239		1.8257	2.1652	2.1740	2.1701	1.0950	1.0956	2.3854
S3	2.8123	1.8257		3.7776	3.0552	3.0045	2.4196	2.3565	1.3483
H4	1.0973	2.1652	3.7776		1.7737	1.7800	2.5068	2.5084	3.9382
H5	1.0965	2.1740	3.0552	1.7737		1.7728	2.5341	3.0815	2.6709
H6	1.0949	2.1701	3.0045	1.7800	1.7728		3.0826	2.5164	3.3037
H7	2.1721	1.0950	2.4196	2.5068	2.5341	3.0826		1.7612	2.6641
H8	2.1654	1.0956	2.3565	2.5084	3.0815	2.5164	1.7612		3.2910
H9	2.9387	2.3854	1.3483	3.9382	2.6709	3.3037	2.6641	3.2910

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.890	C1	C2	H7	111.018
C1	C2	H8	110.446	C2	C1	H4	110.325
C2	C1	H5	111.080	C2	C1	H6	110.859
C2	S3	H9	96.287	S3	C2	H7	109.313
S3	C2	H8	104.764	H4	C1	H5	107.900
H4	C1	H6	108.576	H5	C1	H6	107.999
H7	C2	H8	107.023

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: CCSD=FULL/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)