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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	-477.275880
Energy at 298.15K
HF Energy	-476.788886
Nuclear repulsion energy	107.315260

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	2970	27.48
2	A'	3132	2929	21.25
3	A'	3097	2897	20.55
4	A'	2764	2585	10.49
5	A'	1528	1429	1.22
6	A'	1519	1421	2.35
7	A'	1459	1364	3.39
8	A'	1359	1271	40.01
9	A'	1142	1068	1.85
10	A'	1023	957	1.44
11	A'	886	829	2.32
12	A'	700	655	0.87
13	A'	311	291	2.10
14	A"	3195	2988	30.48
15	A"	3170	2965	2.78
16	A"	1513	1415	7.65
17	A"	1297	1213	0.67
18	A"	1077	1007	0.91
19	A"	811	758	1.69
20	A"	268	251	0.90
21	A"	146	137	19.03

Atom	x (Å)	y (Å)	z (Å)
C1	1.516	0.696	0.000
C2	0.000	0.832	0.000
S3	-0.757	-0.842	0.000
H4	1.979	1.682	0.000
H5	1.860	0.158	0.883
H6	1.860	0.158	-0.883
H7	-0.328	1.373	0.884
H8	-0.328	1.373	-0.884
H9	-2.032	-0.434	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5219	2.7440	1.0898	1.0895	1.0895	2.1543	2.1543	3.7237
C2	1.5219		1.8373	2.1540	2.1666	2.1666	1.0873	1.0873	2.3943
S3	2.7440	1.8373		3.7225	2.9375	2.9375	2.4230	2.4230	1.3398
H4	1.0898	2.1540	3.7225		1.7652	1.7652	2.4905	2.4905	4.5354
H5	1.0895	2.1666	2.9375	1.7652		1.7655	2.5030	3.0640	4.0353
H6	1.0895	2.1666	2.9375	1.7652	1.7655		3.0640	2.5030	4.0353
H7	2.1543	1.0873	2.4230	2.4905	2.5030	3.0640		1.7687	2.6359
H8	2.1543	1.0873	2.4230	2.4905	3.0640	2.5030	1.7687		2.6359
H9	3.7237	2.3943	1.3398	4.5354	4.0353	4.0353	2.6359	2.6359

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: MP3/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	109.186	C1	C2	H7	110.199
C1	C2	H8	110.199	C2	C1	H4	110.031
C2	C1	H5	111.049	C2	C1	H6	111.049
C2	S3	H9	96.555	S3	C2	H7	109.190
S3	C2	H8	109.190	H4	C1	H5	108.187
H4	C1	H6	108.187	H5	C1	H6	108.236
H7	C2	H8	108.856

	hartrees
Energy at 0K	-477.277073
Energy at 298.15K	-477.283487
HF Energy	-476.789261
Nuclear repulsion energy	107.167522

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3194	2987	29.97
2	A	3174	2968	9.17
3	A	3161	2956	28.15
4	A	3133	2930	14.65
5	A	3090	2890	23.78
6	A	2756	2577	9.91
7	A	1522	1424	3.52
8	A	1516	1417	6.50
9	A	1503	1406	0.63
10	A	1457	1363	2.79
11	A	1363	1275	23.29
12	A	1308	1224	1.57
13	A	1154	1079	8.88
14	A	1098	1027	0.34
15	A	1016	950	4.73
16	A	897	839	6.52
17	A	762	713	1.49
18	A	688	643	2.71
19	A	339	317	2.31
20	A	282	263	1.44
21	A	223	209	16.17

Atom	x (Å)	y (Å)	z (Å)
C1	1.633	-0.353	-0.055
C2	0.500	0.650	0.091
S3	-1.166	-0.097	-0.076
H4	2.599	0.152	0.003
H5	1.596	-1.101	0.737
H6	1.569	-0.873	-1.010
H7	0.564	1.175	1.041
H8	0.545	1.397	-0.700
H9	-1.023	-0.977	0.926

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5204	2.8107	1.0912	1.0902	1.0888	2.1631	2.1590	2.9000
C2	1.5204		1.8335	2.1587	2.1649	2.1616	1.0875	1.0883	2.3808
S3	2.8107	1.8335		3.7736	3.0489	2.9917	2.4202	2.3554	1.3406
H4	1.0912	2.1587	3.7736		1.7647	1.7715	2.5026	2.5024	3.9048
H5	1.0902	2.1649	3.0489	1.7647		1.7613	2.5177	3.0674	2.6294
H6	1.0888	2.1616	2.9917	1.7715	1.7613		3.0673	2.5088	3.2365
H7	2.1631	1.0875	2.4202	2.5026	2.5177	3.0673		1.7557	2.6768
H8	2.1590	1.0883	2.3554	2.5024	3.0674	2.5088	1.7557		3.2770
H9	2.9000	2.3808	1.3406	3.9048	2.6294	3.2365	2.6768	3.2770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.538	C1	C2	H7	110.997
C1	C2	H8	110.618	C2	C1	H4	110.416
C2	C1	H5	110.974	C2	C1	H6	110.794
C2	S3	H9	95.945	S3	C2	H7	109.220
S3	C2	H8	104.536	H4	C1	H5	107.991
H4	C1	H6	108.705	H5	C1	H6	107.863
H7	C2	H8	107.590

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: MP3/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)