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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	-477.192466
Energy at 298.15K	-477.198814
HF Energy	-476.747192
Nuclear repulsion energy	107.850029

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3237	3025	17.84
2	A'	3161	2953	22.41
3	A'	3139	2933	16.12
4	A'	2835	2649	12.82
5	A'	1567	1464	1.45
6	A'	1553	1451	4.13
7	A'	1471	1375	3.30
8	A'	1370	1280	39.12
9	A'	1158	1082	2.71
10	A'	1040	972	1.72
11	A'	905	846	3.25
12	A'	720	673	0.52
13	A'	315	294	2.31
14	A"	3245	3033	24.59
15	A"	3221	3010	2.05
16	A"	1556	1454	6.82
17	A"	1321	1234	0.49
18	A"	1099	1027	0.54
19	A"	817	764	3.01
20	A"	276	258	1.16
21	A"	182	171	20.93

Atom	x (Å)	y (Å)	z (Å)
C1	1.513	0.683	0.000
C2	0.000	0.825	0.000
S3	-0.756	-0.833	0.000
H4	1.979	1.666	0.000
H5	1.853	0.145	0.881
H6	1.853	0.145	-0.881
H7	-0.325	1.371	0.882
H8	-0.325	1.371	-0.882
H9	-2.023	-0.425	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5194	2.7284	1.0878	1.0874	1.0874	2.1513	2.1513	3.7052
C2	1.5194		1.8212	2.1507	2.1615	2.1615	1.0874	1.0874	2.3776
S3	2.7284	1.8212		3.7044	2.9220	2.9220	2.4123	2.4123	1.3308
H4	1.0878	2.1507	3.7044		1.7626	1.7626	2.4847	2.4847	4.5153
H5	1.0874	2.1615	2.9220	1.7626		1.7630	2.4992	3.0588	4.0153
H6	1.0874	2.1615	2.9220	1.7626	1.7630		3.0588	2.4992	4.0153
H7	2.1513	1.0874	2.4123	2.4847	2.4992	3.0588		1.7644	2.6243
H8	2.1513	1.0874	2.4123	2.4847	3.0588	2.4992	1.7644		2.6243
H9	3.7052	2.3776	1.3308	4.5153	4.0153	4.0153	2.6243	2.6243

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: MP2=FULL/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	109.185	C1	C2	H7	110.128
C1	C2	H8	110.128	C2	C1	H4	110.053
C2	C1	H5	110.942	C2	C1	H6	110.942
C2	S3	H9	96.693	S3	C2	H7	109.467
S3	C2	H8	109.467	H4	C1	H5	108.251
H4	C1	H6	108.251	H5	C1	H6	108.311
H7	C2	H8	108.450

	hartrees
Energy at 0K	-477.193377
Energy at 298.15K	-477.199814
HF Energy	-476.747691
Nuclear repulsion energy	107.646331

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3247	3034	22.08
2	A	3227	3016	20.10
3	A	3218	3007	6.09
4	A	3161	2954	16.11
5	A	3133	2927	19.32
6	A	2833	2647	11.99
7	A	1562	1459	1.94
8	A	1555	1453	7.84
9	A	1537	1436	1.38
10	A	1469	1373	2.49
11	A	1374	1284	21.03
12	A	1332	1245	2.68
13	A	1174	1097	12.60
14	A	1113	1040	0.22
15	A	1033	965	4.72
16	A	912	852	8.77
17	A	768	717	1.66
18	A	706	660	2.38
19	A	342	319	2.52
20	A	284	265	1.76
21	A	228	213	18.68

Atom	x (Å)	y (Å)	z (Å)
C1	1.629	-0.350	-0.054
C2	0.492	0.645	0.089
S3	-1.159	-0.099	-0.077
H4	2.589	0.159	0.014
H5	1.591	-1.100	0.734
H6	1.574	-0.863	-1.010
H7	0.555	1.175	1.037
H8	0.540	1.393	-0.700
H9	-1.033	-0.945	0.943

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5180	2.7991	1.0890	1.0882	1.0867	2.1610	2.1546	2.9040
C2	1.5180		1.8180	2.1541	2.1610	2.1577	1.0877	1.0883	2.3623
S3	2.7991	1.8180		3.7577	3.0366	2.9875	2.4088	2.3449	1.3310
H4	1.0890	2.1541	3.7577		1.7609	1.7675	2.4928	2.4961	3.8988
H5	1.0882	2.1610	3.0366	1.7609		1.7601	2.5187	3.0621	2.6370
H6	1.0867	2.1577	2.9875	1.7675	1.7601		3.0635	2.5013	3.2591
H7	2.1610	1.0877	2.4088	2.4928	2.5187	3.0635		1.7503	2.6506
H8	2.1546	1.0883	2.3449	2.4961	3.0621	2.5013	1.7503		3.2614
H9	2.9040	2.3623	1.3310	3.8988	2.6370	3.2591	2.6506	3.2614

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.779	C1	C2	H7	110.977
C1	C2	H8	110.435	C2	C1	H4	110.350
C2	C1	H5	110.955	C2	C1	H6	110.781
C2	S3	H9	95.977	S3	C2	H7	109.410
S3	C2	H8	104.773	H4	C1	H5	107.956
H4	C1	H6	108.654	H5	C1	H6	108.051
H7	C2	H8	107.093

All results from a given calculation for CH3CH2SH (ethanethiol)

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

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)