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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	-477.235299
Energy at 298.15K
HF Energy	-476.762968
Nuclear repulsion energy	106.718891

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3177	3012	20.87
2	A'	3115	2953	22.84
3	A'	3089	2928	20.25
4	A'	2760	2617	10.32
5	A'	1507	1429	1.45
6	A'	1499	1421	1.98
7	A'	1421	1347	2.26
8	A'	1317	1249	34.38
9	A'	1129	1070	1.58
10	A'	1019	966	2.08
11	A'	878	832	1.65
12	A'	698	662	0.72
13	A'	308	292	1.96
14	A"	3186	3020	31.62
15	A"	3164	2999	0.69
16	A"	1495	1418	6.80
17	A"	1279	1212	0.65
18	A"	1056	1001	0.37
19	A"	795	754	2.37
20	A"	264	250	1.02
21	A"	182	172	17.71

Atom	x (Å)	y (Å)	z (Å)
C1	1.525	0.692	0.000
C2	0.000	0.833	0.000
S3	-0.761	-0.842	0.000
H4	1.999	1.688	0.000
H5	1.870	0.145	0.893
H6	1.870	0.145	-0.893
H7	-0.333	1.385	0.894
H8	-0.333	1.385	-0.894
H9	-2.045	-0.427	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5316	2.7533	1.1029	1.1030	1.1030	2.1754	2.1754	3.7418
C2	1.5316		1.8402	2.1744	2.1837	2.1837	1.1018	1.1018	2.4025
S3	2.7533	1.8402		3.7445	2.9486	2.9486	2.4372	2.4372	1.3497
H4	1.1029	2.1744	3.7445		1.7878	1.7878	2.5166	2.5166	4.5644
H5	1.1030	2.1837	2.9486	1.7878		1.7868	2.5281	3.0960	4.0564
H6	1.1030	2.1837	2.9486	1.7878	1.7868		3.0960	2.5281	4.0564
H7	2.1754	1.1018	2.4372	2.5166	2.5281	3.0960		1.7877	2.6479
H8	2.1754	1.1018	2.4372	2.5166	3.0960	2.5281	1.7877		2.6479
H9	3.7418	2.4025	1.3497	4.5644	4.0564	4.0564	2.6479	2.6479

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: MP3/cc-pVDZ

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	109.144	C1	C2	H7	110.330
C1	C2	H8	110.330	C2	C1	H4	110.184
C2	C1	H5	110.913	C2	C1	H6	110.913
C2	S3	H9	96.519	S3	C2	H7	109.290
S3	C2	H8	109.290	H4	C1	H5	108.275
H4	C1	H6	108.275	H5	C1	H6	108.188
H7	C2	H8	108.437

	hartrees
Energy at 0K	-477.236400
Energy at 298.15K	-477.242767
HF Energy	-476.763689
Nuclear repulsion energy	106.499505

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3188	3022	27.46
2	A	3169	3004	15.51
3	A	3160	2996	13.54
4	A	3116	2954	17.37
5	A	3083	2922	23.75
6	A	2752	2609	10.01
7	A	1501	1423	1.97
8	A	1494	1416	7.95
9	A	1485	1407	0.58
10	A	1420	1346	1.77
11	A	1322	1253	21.75
12	A	1290	1223	2.17
13	A	1135	1076	6.61
14	A	1086	1029	0.70
15	A	1009	957	4.38
16	A	882	836	5.78
17	A	745	706	1.34
18	A	683	647	2.64
19	A	334	317	1.73
20	A	273	259	2.05
21	A	220	208	15.88

Atom	x (Å)	y (Å)	z (Å)
C1	1.645	-0.354	-0.053
C2	0.498	0.650	0.090
S3	-1.169	-0.102	-0.081
H4	2.619	0.161	0.017
H5	1.603	-1.115	0.745
H6	1.590	-0.874	-1.023
H7	0.557	1.187	1.050
H8	0.542	1.407	-0.710
H9	-1.068	-0.915	0.993

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5300	2.8251	1.1045	1.1037	1.1021	2.1851	2.1789	2.9614
C2	1.5300		1.8368	2.1775	2.1825	2.1800	1.1020	1.1028	2.3912
S3	2.8251	1.8368		3.7986	3.0650	3.0161	2.4330	2.3666	1.3507
H4	1.1045	2.1775	3.7986		1.7861	1.7929	2.5242	2.5290	3.9633
H5	1.1037	2.1825	3.0650	1.7861		1.7842	2.5472	3.0991	2.6905
H6	1.1021	2.1800	3.0161	1.7929	1.7842		3.1008	2.5300	3.3364
H7	2.1851	1.1020	2.4330	2.5242	2.5472	3.1008		1.7740	2.6582
H8	2.1789	1.1028	2.3666	2.5290	3.0991	2.5300	1.7740		3.2996
H9	2.9614	2.3912	1.3507	3.9633	2.6905	3.3364	2.6582	3.2996

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.785	C1	C2	H7	111.195
C1	C2	H8	110.659	C2	C1	H4	110.451
C2	C1	H5	110.889	C2	C1	H6	110.786
C2	S3	H9	96.016	S3	C2	H7	109.200
S3	C2	H8	104.454	H4	C1	H5	107.969
H4	C1	H6	108.685	H5	C1	H6	107.963
H7	C2	H8	107.145

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: MP3/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)