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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	-477.513993
Energy at 298.15K
HF Energy	-476.815118
Nuclear repulsion energy	108.390492

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3183	3044	13.44
2	A'	3116	2980	16.35
3	A'	3088	2953	14.85
4	A'	2753	2633	0.71
5	A'	1522	1456	2.88
6	A'	1508	1443	3.10
7	A'	1420	1358	4.17
8	A'	1306	1249	25.71
9	A'	1128	1078	1.34
10	A'	1018	974	2.71
11	A'	871	833	0.96
12	A'	712	681	0.69
13	A'	307	294	1.80
14	A"	3191	3051	13.37
15	A"	3169	3030	0.36
16	A"	1514	1448	9.68
17	A"	1282	1226	0.39
18	A"	1057	1011	0.52
19	A"	796	762	3.20
20	A"	263	252	1.43
21	A"	186	178	13.22

Atom	x (Å)	y (Å)	z (Å)
C1	1.505	0.665	0.000
C2	0.000	0.828	0.000
S3	-0.750	-0.822	0.000
H4	1.989	1.637	0.000
H5	1.833	0.120	0.879
H6	1.833	0.120	-0.879
H7	-0.326	1.368	0.882
H8	-0.326	1.368	-0.882
H9	-2.024	-0.428	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5135	2.7010	1.0854	1.0855	1.0855	2.1500	2.1500	3.6939
C2	1.5135		1.8127	2.1466	2.1528	2.1528	1.0842	1.0842	2.3821
S3	2.7010	1.8127		3.6804	2.8866	2.8866	2.3987	2.3987	1.3328
H4	1.0854	2.1466	3.6804		1.7601	1.7601	2.4913	2.4913	4.5124
H5	1.0855	2.1528	2.8866	1.7601		1.7588	2.4935	3.0529	3.9933
H6	1.0855	2.1528	2.8866	1.7601	1.7588		3.0529	2.4935	3.9933
H7	2.1500	1.0842	2.3987	2.4913	2.4935	3.0529		1.7642	2.6245
H8	2.1500	1.0842	2.3987	2.4913	3.0529	2.4935	1.7642		2.6245
H9	3.6939	2.3821	1.3328	4.5124	3.9933	3.9933	2.6245	2.6245

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: MP2=FULL/aug-cc-pVQZ

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	108.261	C1	C2	H7	110.634
C1	C2	H8	110.634	C2	C1	H4	110.288
C2	C1	H5	110.775	C2	C1	H6	110.775
C2	S3	H9	97.280	S3	C2	H7	109.197
S3	C2	H8	109.197	H4	C1	H5	108.350
H4	C1	H6	108.350	H5	C1	H6	108.218
H7	C2	H8	108.891

	hartrees
Energy at 0K	-477.514726
Energy at 298.15K
HF Energy	-476.815613
Nuclear repulsion energy	108.097048

Atom	x (Å)	y (Å)	z (Å)
C1	1.620	-0.349	-0.053
C2	0.490	0.644	0.090
S3	-1.150	-0.100	-0.078
H4	2.581	0.153	0.019
H5	1.572	-1.100	0.730
H6	1.563	-0.859	-1.009
H7	0.544	1.174	1.035
H8	0.529	1.389	-0.700
H9	-1.041	-0.929	0.960

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5115	2.7816	1.0870	1.0859	1.0846	2.1590	2.1523	2.9058
C2	1.5115		1.8089	2.1492	2.1502	2.1489	1.0848	1.0862	2.3614
S3	2.7816	1.8089		3.7412	3.0106	2.9674	2.3945	2.3287	1.3335
H4	1.0870	2.1492	3.7412		1.7592	1.7655	2.4943	2.5014	3.8956
H5	1.0859	2.1502	3.0106	1.7592		1.7559	2.5141	3.0544	2.6285
H6	1.0846	2.1489	2.9674	1.7655	1.7559		3.0573	2.4939	3.2659
H7	2.1590	1.0848	2.3945	2.4943	2.5141	3.0573		1.7476	2.6347
H8	2.1523	1.0862	2.3287	2.5014	3.0544	2.4939	1.7476		3.2548
H9	2.9058	2.3614	1.3335	3.8956	2.6285	3.2659	2.6347	3.2548

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.499	C1	C2	H7	111.463
C1	C2	H8	110.836	C2	C1	H4	110.532
C2	C1	H5	110.683	C2	C1	H6	110.653
C2	S3	H9	96.259	S3	C2	H7	109.108
S3	C2	H8	104.305	H4	C1	H5	108.117
H4	C1	H6	108.779	H5	C1	H6	107.990
H7	C2	H8	107.220

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: MP2=FULL/aug-cc-pVQZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)