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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	-477.266023
Energy at 298.15K
HF Energy	-476.762688
Nuclear repulsion energy	106.574999

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3142	3026
2	A'	3073	2960
3	A'	3053	2941
4	A'	2723	2623
5	A'	1496	1441
6	A'	1485	1430
7	A'	1407	1355
8	A'	1299	1251
9	A'	1116	1075
10	A'	1007	970
11	A'	866	834
12	A'	682	657
13	A'	305	293
14	A"	3149	3033
15	A"	3124	3009
16	A"	1485	1430
17	A"	1265	1218
18	A"	1042	1004
19	A"	786	757
20	A"	262	252
21	A"	179	173

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	2.7543	1.1050	1.1051	1.1051	2.1795	2.1795	3.7431
C2	1.5325		1.8440	2.1776	2.1854	2.1854	1.1044	1.1044	2.4044
S3	2.7543	1.8440		3.7489	2.9480	2.9480	2.4421	2.4421	1.3523
H4	1.1050	2.1776	3.7489		1.7912	1.7912	2.5229	2.5229	4.5690
H5	1.1051	2.1854	2.9480	1.7912		1.7903	2.5318	3.1014	4.0569
H6	1.1051	2.1854	2.9480	1.7912	1.7903		3.1014	2.5318	4.0569
H7	2.1795	1.1044	2.4421	2.5229	2.5318	3.1014		1.7922	2.6496
H8	2.1795	1.1044	2.4421	2.5229	3.1014	2.5318	1.7922		2.6496
H9	3.7431	2.4044	1.3523	4.5690	4.0569	4.0569	2.6496	2.6496

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: CCSD(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	108.969	C1	C2	H7	110.436
C1	C2	H8	110.436	C2	C1	H4	110.253
C2	C1	H5	110.869	C2	C1	H6	110.869
C2	S3	H9	96.352	S3	C2	H7	109.258
S3	C2	H8	109.258	H4	C1	H5	108.279
H4	C1	H6	108.279	H5	C1	H6	108.201
H7	C2	H8	108.461

	hartrees
Energy at 0K	-477.267126
Energy at 298.15K	-477.273462
HF Energy	-476.763407
Nuclear repulsion energy	106.349671

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3152	3036
2	A	3132	3016
3	A	3122	3007
4	A	3074	2961
5	A	3046	2934
6	A	2715	2615
7	A	1489	1435
8	A	1483	1429
9	A	1471	1416
10	A	1406	1354
11	A	1305	1257
12	A	1277	1230
13	A	1122	1081
14	A	1074	1034
15	A	997	960
16	A	871	839
17	A	735	708
18	A	668	643
19	A	331	319
20	A	271	261
21	A	219	211

Atom	x (Å)	y (Å)	z (Å)
C1	1.646	-0.355	-0.053
C2	0.500	0.651	0.090
S3	-1.170	-0.102	-0.081
H4	2.623	0.161	0.009
H5	1.607	-1.113	0.751
H6	1.585	-0.882	-1.022
H7	0.559	1.191	1.052
H8	0.543	1.409	-0.713
H9	-1.068	-0.909	1.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5311	2.8276	1.1066	1.1057	1.1042	2.1884	2.1822	2.9638
C2	1.5311		1.8399	2.1803	2.1847	2.1819	1.1047	1.1054	2.3921
S3	2.8276	1.8399		3.8035	3.0706	3.0140	2.4383	2.3708	1.3533
H4	1.1066	2.1803	3.8035		1.7900	1.7965	2.5309	2.5307	3.9691
H5	1.1057	2.1847	3.0706	1.7900		1.7873	2.5486	3.1041	2.6949
H6	1.1042	2.1819	3.0140	1.7965	1.7873		3.1056	2.5355	3.3359
H7	2.1884	1.1047	2.4383	2.5309	2.5486	3.1056		1.7783	2.6574
H8	2.1822	1.1054	2.3708	2.5307	3.1041	2.5355	1.7783		3.3030
H9	2.9638	2.3921	1.3533	3.9691	2.6949	3.3359	2.6574	3.3030

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.715	C1	C2	H7	111.227
C1	C2	H8	110.686	C2	C1	H4	110.468
C2	C1	H5	110.871	C2	C1	H6	110.740
C2	S3	H9	95.823	S3	C2	H7	109.242
S3	C2	H8	104.427	H4	C1	H5	108.010
H4	C1	H6	108.708	H5	C1	H6	107.950
H7	C2	H8	107.143

All results from a given calculation for CH3CH2SH (ethanethiol)

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

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)