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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	C1	¹A

	hartrees
Energy at 0K	-477.420949
Energy at 298.15K
HF Energy	-476.805906
Nuclear repulsion energy	107.375133

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3118	3034
2	A'	3063	2981
3	A'	3035	2954
4	A'	2711	2638
5	A'	1512	1471
6	A'	1500	1460
7	A'	1415	1377
8	A'	1300	1265
9	A'	1115	1085
10	A'	1000	973
11	A'	858	835
12	A'	684	665
13	A'	302	294
14	A"	3129	3045
15	A"	3106	3023
16	A"	1503	1463
17	A"	1271	1237
18	A"	1048	1020
19	A"	790	769
20	A"	253	246
21	A"	178	173

Atom	x (Å)	y (Å)	z (Å)
C1	1.517	0.679	0.000
C2	0.000	0.838	0.000
S3	-0.756	-0.834	0.000
H4	1.999	1.659	0.000
H5	1.850	0.131	0.885
H6	1.850	0.131	-0.885
H7	-0.333	1.376	0.888
H8	-0.333	1.376	-0.888
H9	-2.037	-0.433	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5257	2.7307	1.0924	1.0925	1.0925	2.1676	2.1676	3.7245
C2	1.5257		1.8346	2.1614	2.1691	2.1691	1.0908	1.0908	2.4014
S3	2.7307	1.8346		3.7157	2.9169	2.9169	2.4193	2.4193	1.3421
H4	1.0924	2.1614	3.7157		1.7716	1.7716	2.5114	2.5114	4.5467
H5	1.0925	2.1691	2.9169	1.7716		1.7705	2.5127	3.0756	4.0267
H6	1.0925	2.1691	2.9169	1.7716	1.7705		3.0756	2.5127	4.0267
H7	2.1676	1.0908	2.4193	2.5114	2.5127	3.0756		1.7766	2.6401
H8	2.1676	1.0908	2.4193	2.5114	3.0756	2.5127	1.7766		2.6401
H9	3.7245	2.4014	1.3421	4.5467	4.0267	4.0267	2.6401	2.6401

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: MP4/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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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.354	C1	C2	H7	110.785
C1	C2	H8	110.785	C2	C1	H4	110.193
C2	C1	H5	110.798	C2	C1	H6	110.798
C2	S3	H9	96.994	S3	C2	H7	108.912
S3	C2	H8	108.912	H4	C1	H5	108.361
H4	C1	H6	108.361	H5	C1	H6	108.247
H7	C2	H8	109.049

	hartrees
Energy at 0K	-477.420902
Energy at 298.15K
HF Energy	-476.806019
Nuclear repulsion energy	107.349674

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: MP4/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)