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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	-477.171036
Energy at 298.15K	-477.177374
HF Energy	-476.747170
Nuclear repulsion energy	107.759506

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	3029	18.25
2	A'	3158	2957	22.72
3	A'	3137	2938	16.16
4	A'	2828	2648	12.83
5	A'	1565	1465	1.28
6	A'	1552	1453	4.31
7	A'	1469	1376	3.13
8	A'	1368	1281	39.43
9	A'	1157	1083	2.68
10	A'	1038	972	1.69
11	A'	903	846	3.19
12	A'	720	674	0.56
13	A'	314	294	2.31
14	A"	3241	3036	25.10
15	A"	3217	3013	2.15
16	A"	1553	1454	6.67
17	A"	1318	1235	0.48
18	A"	1099	1029	0.56
19	A"	817	765	2.92
20	A"	275	258	1.09
21	A"	178	167	21.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.515	0.682	0.000
C2	0.000	0.825	0.000
S3	-0.757	-0.832	0.000
H4	1.982	1.666	0.000
H5	1.854	0.143	0.882
H6	1.854	0.143	-0.882
H7	-0.324	1.374	0.883
H8	-0.324	1.374	-0.883
H9	-2.024	-0.425	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5214	2.7301	1.0887	1.0886	1.0886	2.1536	2.1536	3.7081
C2	1.5214		1.8224	2.1528	2.1640	2.1640	1.0885	1.0885	2.3793
S3	2.7301	1.8224		3.7069	2.9235	2.9235	2.4152	2.4152	1.3317
H4	1.0887	2.1528	3.7069		1.7645	1.7645	2.4865	2.4865	4.5190
H5	1.0886	2.1640	2.9235	1.7645		1.7650	2.5018	3.0619	4.0180
H6	1.0886	2.1640	2.9235	1.7645	1.7650		3.0619	2.5018	4.0180
H7	2.1536	1.0885	2.4152	2.4865	2.5018	3.0619		1.7657	2.6277
H8	2.1536	1.0885	2.4152	2.4865	3.0619	2.5018	1.7657		2.6277
H9	3.7081	2.3793	1.3317	4.5190	4.0180	4.0180	2.6277	2.6277

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: MP2/6-31G**

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	109.130	C1	C2	H7	110.104
C1	C2	H8	110.104	C2	C1	H4	110.027
C2	C1	H5	110.925	C2	C1	H6	110.925
C2	S3	H9	96.701	S3	C2	H7	109.544
S3	C2	H8	109.544	H4	C1	H5	108.274
H4	C1	H6	108.274	H5	C1	H6	108.327
H7	C2	H8	108.402

	hartrees
Energy at 0K	-477.171974
Energy at 298.15K	-477.178406
HF Energy	-476.747675
Nuclear repulsion energy	107.527447

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3243	3037	22.60
2	A	3223	3019	20.15
3	A	3214	3010	6.43
4	A	3159	2958	16.24
5	A	3130	2931	19.49
6	A	2824	2644	11.96
7	A	1559	1460	1.87
8	A	1552	1453	7.68
9	A	1535	1438	1.32
10	A	1467	1374	2.33
11	A	1373	1285	21.58
12	A	1330	1246	2.57
13	A	1173	1099	12.47
14	A	1112	1042	0.21
15	A	1031	966	4.71
16	A	910	853	8.68
17	A	767	719	1.62
18	A	705	660	2.48
19	A	341	319	2.55
20	A	284	266	1.71
21	A	228	213	18.78

Atom	x (Å)	y (Å)	z (Å)
C1	1.631	-0.351	-0.054
C2	0.492	0.646	0.089
S3	-1.160	-0.099	-0.077
H4	2.592	0.159	0.014
H5	1.592	-1.102	0.734
H6	1.576	-0.864	-1.012
H7	0.556	1.176	1.038
H8	0.541	1.395	-0.701
H9	-1.033	-0.947	0.943

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5197	2.8021	1.0902	1.0893	1.0878	2.1631	2.1569	2.9053
C2	1.5197		1.8203	2.1561	2.1634	2.1601	1.0888	1.0894	2.3644
S3	2.8021	1.8203		3.7617	3.0394	2.9909	2.4116	2.3482	1.3320
H4	1.0902	2.1561	3.7617		1.7628	1.7694	2.4949	2.4985	3.9012
H5	1.0893	2.1634	3.0394	1.7628		1.7621	2.5211	3.0653	2.6376
H6	1.0878	2.1601	2.9909	1.7694	1.7621		3.0666	2.5039	3.2607
H7	2.1631	1.0888	2.4116	2.4949	2.5211	3.0666		1.7522	2.6535
H8	2.1569	1.0894	2.3482	2.4985	3.0653	2.5039	1.7522		3.2647
H9	2.9053	2.3644	1.3320	3.9012	2.6376	3.2607	2.6535	3.2647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.755	C1	C2	H7	110.963
C1	C2	H8	110.437	C2	C1	H4	110.324
C2	C1	H5	110.952	C2	C1	H6	110.781
C2	S3	H9	95.949	S3	C2	H7	109.403
S3	C2	H8	104.808	H4	C1	H5	107.962
H4	C1	H6	108.661	H5	C1	H6	108.066
H7	C2	H8	107.106

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: MP2/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)