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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	-477.339522
Energy at 298.15K
HF Energy	-476.788912
Nuclear repulsion energy	107.377498

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	2965	26.97
2	A'	3132	2924	21.13
3	A'	3096	2891	20.29
4	A'	2760	2577	10.81
5	A'	1529	1428	1.29
6	A'	1520	1419	2.39
7	A'	1460	1363	3.55
8	A'	1360	1270	39.41
9	A'	1142	1067	1.89
10	A'	1024	956	1.44
11	A'	888	829	2.30
12	A'	702	656	0.77
13	A'	311	291	2.06
14	A"	3195	2983	29.66
15	A"	3170	2960	2.98
16	A"	1514	1414	7.80
17	A"	1298	1212	0.70
18	A"	1078	1006	0.91
19	A"	811	757	1.76
20	A"	269	251	0.94
21	A"	148	138	18.79

Atom	x (Å)	y (Å)	z (Å)
C1	1.515	0.695	0.000
C2	0.000	0.832	0.000
S3	-0.756	-0.842	0.000
H4	1.979	1.680	0.000
H5	1.859	0.157	0.882
H6	1.859	0.157	-0.882
H7	-0.328	1.372	0.884
H8	-0.328	1.372	-0.884
H9	-2.032	-0.433	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5211	2.7419	1.0890	1.0888	1.0888	2.1530	2.1530	3.7223
C2	1.5211		1.8362	2.1532	2.1653	2.1653	1.0865	1.0865	2.3938
S3	2.7419	1.8362		3.7202	2.9350	2.9350	2.4217	2.4217	1.3399
H4	1.0890	2.1532	3.7202		1.7639	1.7639	2.4895	2.4895	4.5339
H5	1.0888	2.1653	2.9350	1.7639		1.7642	2.5016	3.0621	4.0334
H6	1.0888	2.1653	2.9350	1.7639	1.7642		3.0621	2.5016	4.0334
H7	2.1530	1.0865	2.4217	2.4895	2.5016	3.0621		1.7675	2.6353
H8	2.1530	1.0865	2.4217	2.4895	3.0621	2.5016	1.7675		2.6353
H9	3.7223	2.3938	1.3399	4.5339	4.0334	4.0334	2.6353	2.6353

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: MP3=FULL/TZVP

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	109.158	C1	C2	H7	110.201
C1	C2	H8	110.201	C2	C1	H4	110.063
C2	C1	H5	111.047	C2	C1	H6	111.047
C2	S3	H9	96.573	S3	C2	H7	109.204
S3	C2	H8	109.204	H4	C1	H5	108.181
H4	C1	H6	108.181	H5	C1	H6	108.221
H7	C2	H8	108.853

	hartrees
Energy at 0K	-477.340688
Energy at 298.15K	-477.347106
HF Energy	-476.789286
Nuclear repulsion energy	107.223521

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3194	2982	29.34
2	A	3174	2963	8.96
3	A	3161	2952	27.84
4	A	3133	2925	14.59
5	A	3089	2884	23.49
6	A	2752	2569	10.19
7	A	1523	1422	3.67
8	A	1516	1416	6.55
9	A	1503	1404	0.67
10	A	1458	1362	2.93
11	A	1365	1274	22.77
12	A	1310	1223	1.65
13	A	1155	1078	8.95
14	A	1099	1026	0.33
15	A	1017	950	4.73
16	A	898	839	6.60
17	A	763	712	1.50
18	A	690	644	2.53
19	A	339	317	2.26
20	A	282	264	1.41
21	A	223	209	16.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.633	-0.353	-0.055
C2	0.500	0.650	0.091
S3	-1.165	-0.097	-0.076
H4	2.598	0.152	0.003
H5	1.595	-1.101	0.736
H6	1.568	-0.872	-1.009
H7	0.564	1.174	1.041
H8	0.544	1.396	-0.699
H9	-1.023	-0.978	0.925

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5196	2.8093	1.0905	1.0895	1.0881	2.1619	2.1577	2.8990
C2	1.5196		1.8325	2.1577	2.1636	2.1603	1.0868	1.0876	2.3803
S3	2.8093	1.8325		3.7717	3.0473	2.9900	2.4190	2.3538	1.3408
H4	1.0905	2.1577	3.7717		1.7635	1.7703	2.5014	2.5013	3.9032
H5	1.0895	2.1636	3.0473	1.7635		1.7600	2.5163	3.0655	2.6282
H6	1.0881	2.1603	2.9900	1.7703	1.7600		3.0654	2.5073	3.2349
H7	2.1619	1.0868	2.4190	2.5014	2.5163	3.0654		1.7544	2.6764
H8	2.1577	1.0876	2.3538	2.5013	3.0655	2.5073	1.7544		3.2759
H9	2.8990	2.3803	1.3408	3.9032	2.6282	3.2349	2.6764	3.2759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.548	C1	C2	H7	110.998
C1	C2	H8	110.614	C2	C1	H4	110.445
C2	C1	H5	110.972	C2	C1	H6	110.790
C2	S3	H9	95.958	S3	C2	H7	109.235
S3	C2	H8	104.527	H4	C1	H5	107.984
H4	C1	H6	108.699	H5	C1	H6	107.850
H7	C2	H8	107.574

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: MP3=FULL/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)