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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	-477.386110
Energy at 298.15K	-477.392392
HF Energy	-476.804870
Nuclear repulsion energy	107.557641

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	2951	23.84
2	A'	3091	2910	18.70
3	A'	3060	2881	18.63
4	A'	2728	2567	5.17
5	A'	1524	1434	1.84
6	A'	1513	1424	2.52
7	A'	1432	1347	2.88
8	A'	1322	1244	29.07
9	A'	1129	1063	1.46
10	A'	1013	954	2.28
11	A'	875	824	1.24
12	A'	697	656	0.82
13	A'	306	288	1.76
14	A"	3150	2965	25.79
15	A"	3127	2943	1.53
16	A"	1514	1425	7.57
17	A"	1287	1211	0.42
18	A"	1060	998	0.41
19	A"	798	751	2.29
20	A"	255	240	1.31
21	A"	181	170	14.72

Atom	x (Å)	y (Å)	z (Å)
C1	1.515	0.680	0.000
C2	0.000	0.831	0.000
S3	-0.756	-0.833	0.000
H4	1.987	1.663	0.000
H5	1.853	0.139	0.883
H6	1.853	0.139	-0.883
H7	-0.328	1.373	0.884
H8	-0.328	1.373	-0.884
H9	-2.032	-0.426	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5226	2.7292	1.0900	1.0898	1.0898	2.1586	2.1586	3.7157
C2	1.5226		1.8274	2.1540	2.1665	2.1665	1.0880	1.0880	2.3891
S3	2.7292	1.8274		3.7085	2.9211	2.9211	2.4146	2.4146	1.3394
H4	1.0900	2.1540	3.7085		1.7669	1.7669	2.4950	2.4950	4.5291
H5	1.0898	2.1665	2.9211	1.7669		1.7663	2.5064	3.0670	4.0242
H6	1.0898	2.1665	2.9211	1.7669	1.7663		3.0670	2.5064	4.0242
H7	2.1586	1.0880	2.4146	2.4950	2.5064	3.0670		1.7689	2.6305
H8	2.1586	1.0880	2.4146	2.4950	3.0670	2.5064	1.7689		2.6305
H9	3.7157	2.3891	1.3394	4.5291	4.0242	4.0242	2.6305	2.6305

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: CCSD/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	108.774	C1	C2	H7	110.448
C1	C2	H8	110.448	C2	C1	H4	109.960
C2	C1	H5	110.967	C2	C1	H6	110.967
C2	S3	H9	96.739	S3	C2	H7	109.191
S3	C2	H8	109.191	H4	C1	H5	108.299
H4	C1	H6	108.299	H5	C1	H6	108.261
H7	C2	H8	108.765

	hartrees
Energy at 0K	-477.386836
Energy at 298.15K	-477.393173
HF Energy	-476.805380
Nuclear repulsion energy	107.300081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	2965	26.58
2	A	3130	2946	8.33
3	A	3122	2938	22.19
4	A	3089	2908	12.31
5	A	3054	2875	23.04
6	A	2721	2561	4.80
7	A	1518	1429	2.17
8	A	1512	1423	8.30
9	A	1499	1411	1.03
10	A	1430	1346	3.00
11	A	1329	1251	18.77
12	A	1300	1223	1.94
13	A	1138	1071	6.33
14	A	1085	1021	0.28
15	A	1006	947	4.59
16	A	885	833	5.39
17	A	745	702	1.22
18	A	682	642	2.50
19	A	332	312	1.32
20	A	261	245	1.33
21	A	206	194	13.48

Atom	x (Å)	y (Å)	z (Å)
C1	1.634	-0.352	-0.053
C2	0.496	0.648	0.090
S3	-1.161	-0.100	-0.079
H4	2.599	0.154	0.020
H5	1.589	-1.106	0.733
H6	1.581	-0.864	-1.013
H7	0.550	1.177	1.039
H8	0.537	1.396	-0.701
H9	-1.062	-0.926	0.972

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5213	2.8065	1.0916	1.0904	1.0890	2.1689	2.1629	2.9406
C2	1.5213		1.8259	2.1607	2.1643	2.1628	1.0882	1.0895	2.3832
S3	2.8065	1.8259		3.7695	3.0389	2.9957	2.4107	2.3468	1.3400
H4	1.0916	2.1607	3.7695		1.7652	1.7712	2.5059	2.5124	3.9332
H5	1.0904	2.1643	3.0389	1.7652		1.7628	2.5269	3.0698	2.6678
H6	1.0890	2.1628	2.9957	1.7712	1.7628		3.0720	2.5084	3.3059
H7	2.1689	1.0882	2.4107	2.5059	2.5269	3.0720		1.7540	2.6504
H8	2.1629	1.0895	2.3468	2.5124	3.0698	2.5084	1.7540		3.2776
H9	2.9406	2.3832	1.3400	3.9332	2.6678	3.3059	2.6504	3.2776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.642	C1	C2	H7	111.354
C1	C2	H8	110.791	C2	C1	H4	110.493
C2	C1	H5	110.849	C2	C1	H6	110.807
C2	S3	H9	96.455	S3	C2	H7	108.991
S3	C2	H8	104.352	H4	C1	H5	107.995
H4	C1	H6	108.634	H5	C1	H6	107.964
H7	C2	H8	107.308

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: CCSD/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)