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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	-477.452157
Energy at 298.15K
HF Energy	-476.805026
Nuclear repulsion energy	108.025189

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	2954	24.05
2	A'	3139	2927	13.83
3	A'	3103	2894	16.64
4	A'	2754	2569	3.91
5	A'	1539	1435	2.13
6	A'	1529	1426	2.88
7	A'	1441	1344	3.89
8	A'	1334	1244	27.36
9	A'	1139	1062	1.61
10	A'	1025	956	2.49
11	A'	884	824	1.24
12	A'	706	658	0.67
13	A'	308	288	1.79
14	A"	3181	2966	21.26
15	A"	3156	2944	1.90
16	A"	1529	1426	8.38
17	A"	1299	1212	0.48
18	A"	1072	999	0.42
19	A"	804	750	2.56
20	A"	270	252	1.23
21	A"	194	181	15.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.509	0.678	0.000
C2	0.000	0.830	0.000
S3	-0.753	-0.830	0.000
H4	1.985	1.653	0.000
H5	1.842	0.136	0.879
H6	1.842	0.136	-0.879
H7	-0.327	1.367	0.880
H8	-0.327	1.367	-0.880
H9	-2.027	-0.433	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5169	2.7187	1.0846	1.0848	1.0848	2.1493	2.1493	3.7064
C2	1.5169		1.8227	2.1487	2.1554	2.1554	1.0815	1.0815	2.3881
S3	2.7187	1.8227		3.6959	2.9046	2.9046	2.4050	2.4050	1.3341
H4	1.0846	2.1487	3.6959		1.7589	1.7589	2.4897	2.4897	4.5215
H5	1.0848	2.1554	2.9046	1.7589		1.7574	2.4935	3.0514	4.0075
H6	1.0848	2.1554	2.9046	1.7589	1.7574		3.0514	2.4935	4.0075
H7	2.1493	1.0815	2.4050	2.4897	2.4935	3.0514		1.7601	2.6281
H8	2.1493	1.0815	2.4050	2.4897	3.0514	2.4935	1.7601		2.6281
H9	3.7064	2.3881	1.3341	4.5215	4.0075	4.0075	2.6281	2.6281

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: MP3=FULL/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	108.649	C1	C2	H7	110.497
C1	C2	H8	110.497	C2	C1	H4	110.266
C2	C1	H5	110.795	C2	C1	H6	110.795
C2	S3	H9	97.100	S3	C2	H7	109.128
S3	C2	H8	109.128	H4	C1	H5	108.350
H4	C1	H6	108.350	H5	C1	H6	108.200
H7	C2	H8	108.914

	hartrees
Energy at 0K	-477.452903
Energy at 298.15K	-477.459287
HF Energy	-476.805541
Nuclear repulsion energy	107.749009

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3179	2964	22.80
2	A	3159	2946	12.12
3	A	3151	2939	19.14
4	A	3134	2923	6.40
5	A	3097	2888	21.10
6	A	2746	2561	3.77
7	A	1532	1429	2.61
8	A	1527	1424	9.11
9	A	1515	1412	1.22
10	A	1440	1343	3.97
11	A	1340	1249	17.52
12	A	1311	1223	2.06
13	A	1147	1070	6.42
14	A	1095	1021	0.31
15	A	1018	949	4.88
16	A	893	833	5.76
17	A	752	702	1.42
18	A	689	643	2.27
19	A	334	312	1.42
20	A	276	258	0.80
21	A	212	197	14.14

Atom	x (Å)	y (Å)	z (Å)
C1	1.627	-0.351	-0.053
C2	0.495	0.646	0.090
S3	-1.156	-0.100	-0.079
H4	2.588	0.152	0.016
H5	1.581	-1.100	0.731
H6	1.569	-0.862	-1.007
H7	0.550	1.172	1.033
H8	0.535	1.387	-0.699
H9	-1.056	-0.925	0.965

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5150	2.7953	1.0862	1.0852	1.0839	2.1588	2.1518	2.9273
C2	1.5150		1.8197	2.1512	2.1532	2.1515	1.0819	1.0833	2.3751
S3	2.7953	1.8197		3.7538	3.0252	2.9786	2.4013	2.3360	1.3351
H4	1.0862	2.1512	3.7538		1.7581	1.7641	2.4955	2.4997	3.9167
H5	1.0852	2.1532	3.0252	1.7581		1.7546	2.5130	3.0533	2.6537
H6	1.0839	2.1515	2.9786	1.7641	1.7546		3.0560	2.4943	3.2846
H7	2.1588	1.0819	2.4013	2.4955	2.5130	3.0560		1.7455	2.6428
H8	2.1518	1.0833	2.3360	2.4997	3.0533	2.4943	1.7455		3.2636
H9	2.9273	2.3751	1.3351	3.9167	2.6537	3.2846	2.6428	3.2636

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.596	C1	C2	H7	111.372
C1	C2	H8	110.723	C2	C1	H4	110.501
C2	C1	H5	110.726	C2	C1	H6	110.670
C2	S3	H9	96.466	S3	C2	H7	109.037
S3	C2	H8	104.272	H4	C1	H5	108.120
H4	C1	H6	108.760	H5	C1	H6	107.977
H7	C2	H8	107.443

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: MP3=FULL/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)