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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	-477.210325
Energy at 298.15K	-477.216664
HF Energy	-476.747219
Nuclear repulsion energy	107.544617

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3229	3005	23.39
2	A'	3169	2949	22.90
3	A'	3143	2925	18.28
4	A'	2810	2614	17.36
5	A'	1570	1461	0.95
6	A'	1560	1451	4.11
7	A'	1481	1378	2.68
8	A'	1378	1283	39.86
9	A'	1161	1080	2.73
10	A'	1039	967	1.42
11	A'	910	847	3.57
12	A'	715	666	0.65
13	A'	315	293	2.16
14	A"	3239	3014	32.98
15	A"	3218	2994	0.19
16	A"	1559	1450	6.21
17	A"	1324	1232	0.38
18	A"	1102	1025	0.54
19	A"	818	761	2.50
20	A"	271	252	0.93
21	A"	178	165	19.37

Atom	x (Å)	y (Å)	z (Å)
C1	1.516	0.685	0.000
C2	0.000	0.827	0.000
S3	-0.757	-0.836	0.000
H4	1.979	1.671	0.000
H5	1.857	0.148	0.882
H6	1.857	0.148	-0.882
H7	-0.324	1.373	0.883
H8	-0.324	1.373	-0.883
H9	-2.021	-0.414	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5226	2.7354	1.0884	1.0882	1.0882	2.1536	2.1536	3.7042
C2	1.5226		1.8269	2.1511	2.1652	2.1652	1.0873	1.0873	2.3716
S3	2.7354	1.8269		3.7105	2.9292	2.9292	2.4175	2.4175	1.3326
H4	1.0884	2.1511	3.7105		1.7645	1.7645	2.4841	2.4841	4.5105
H5	1.0882	2.1652	2.9292	1.7645		1.7648	2.5018	3.0617	4.0169
H6	1.0882	2.1652	2.9292	1.7645	1.7648		3.0617	2.5018	4.0169
H7	2.1536	1.0873	2.4175	2.4841	2.5018	3.0617		1.7650	2.6174
H8	2.1536	1.0873	2.4175	2.4841	3.0617	2.5018	1.7650		2.6174
H9	3.7042	2.3716	1.3326	4.5105	4.0169	4.0169	2.6174	2.6174

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: MP3/6-31+G**

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	109.169	C1	C2	H7	110.091
C1	C2	H8	110.091	C2	C1	H4	109.827
C2	C1	H5	110.966	C2	C1	H6	110.966
C2	S3	H9	96.028	S3	C2	H7	109.480
S3	C2	H8	109.480	H4	C1	H5	108.318
H4	C1	H6	108.318	H5	C1	H6	108.362
H7	C2	H8	108.514

	hartrees
Energy at 0K	-477.216039
Energy at 298.15K	-477.222497
HF Energy	-476.748982
Nuclear repulsion energy	107.352477

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3230	3005	28.78
2	A	3212	2988	11.60
3	A	3201	2979	20.49
4	A	3162	2942	16.56
5	A	3126	2908	24.62
6	A	2800	2605	13.11
7	A	1548	1440	2.55
8	A	1543	1436	9.00
9	A	1529	1423	1.41
10	A	1473	1371	3.92
11	A	1380	1284	22.30
12	A	1322	1230	2.29
13	A	1173	1091	13.20
14	A	1110	1033	0.54
15	A	1030	958	4.37
16	A	913	850	8.33
17	A	772	718	1.65
18	A	701	652	2.50
19	A	342	318	2.63
20	A	278	258	2.39
21	A	249	232	16.99

Atom	x (Å)	y (Å)	z (Å)
C1	1.633	-0.351	-0.055
C2	0.494	0.649	0.090
S3	-1.164	-0.098	-0.074
H4	2.594	0.161	0.007
H5	1.600	-1.099	0.737
H6	1.576	-0.868	-1.011
H7	0.560	1.175	1.040
H8	0.541	1.396	-0.700
H9	-1.013	-0.985	0.910

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5231	2.8083	1.0904	1.0896	1.0882	2.1633	2.1594	2.8872
C2	1.5231		1.8249	2.1578	2.1678	2.1642	1.0880	1.0885	2.3689
S3	2.8083	1.8249		3.7672	3.0498	2.9956	2.4153	2.3515	1.3336
H4	1.0904	2.1578	3.7672		1.7629	1.7696	2.4963	2.4979	3.8910
H5	1.0896	2.1678	3.0498	1.7629		1.7628	2.5196	3.0683	2.6220
H6	1.0882	2.1642	2.9956	1.7696	1.7628		3.0679	2.5093	3.2255
H7	2.1633	1.0880	2.4153	2.4963	2.5196	3.0679		1.7533	2.6760
H8	2.1594	1.0885	2.3515	2.4979	3.0683	2.5093	1.7533		3.2677
H9	2.8872	2.3689	1.3336	3.8910	2.6220	3.2255	2.6760	3.2677

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.726	C1	C2	H7	110.793
C1	C2	H8	110.449	C2	C1	H4	110.209
C2	C1	H5	111.049	C2	C1	H6	110.851
C2	S3	H9	95.932	S3	C2	H7	109.412
S3	C2	H8	104.791	H4	C1	H5	107.926
H4	C1	H6	108.633	H5	C1	H6	108.077
H7	C2	H8	107.327

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: MP3/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)