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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	-477.336600
Energy at 298.15K	-477.342913
HF Energy	-476.771784
Nuclear repulsion energy	107.728267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3179	3010	19.20
2	A'	3110	2946	24.42
3	A'	3089	2925	17.51
4	A'	2686	2544	11.42
5	A'	1544	1463	3.54
6	A'	1529	1448	3.97
7	A'	1454	1377	7.76
8	A'	1359	1287	41.53
9	A'	1145	1084	2.83
10	A'	1030	976	2.39
11	A'	887	840	2.40
12	A'	715	678	0.39
13	A'	315	299	2.30
14	A"	3188	3020	25.43
15	A"	3165	2997	0.65
16	A"	1534	1453	11.83
17	A"	1306	1237	1.91
18	A"	1093	1035	2.51
19	A"	814	771	6.35
20	A"	276	262	0.98
21	A"	166	157	26.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.515	0.672	0.000
C2	0.000	0.828	0.000
S3	-0.757	-0.828	0.000
H4	1.995	1.653	0.000
H5	1.852	0.128	0.885
H6	1.852	0.128	-0.885
H7	-0.320	1.378	0.887
H8	-0.320	1.378	-0.887
H9	-2.038	-0.420	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5226	2.7217	1.0921	1.0917	1.0917	2.1562	2.1562	3.7162
C2	1.5226		1.8201	2.1587	2.1683	2.1683	1.0912	1.0912	2.3894
S3	2.7217	1.8201		3.7045	2.9157	2.9157	2.4165	2.4165	1.3440
H4	1.0921	2.1587	3.7045		1.7682	1.7682	2.4940	2.4940	4.5340
H5	1.0917	2.1683	2.9157	1.7682		1.7690	2.5055	3.0683	4.0263
H6	1.0917	2.1683	2.9157	1.7682	1.7690		3.0683	2.5055	4.0263
H7	2.1562	1.0912	2.4165	2.4940	2.5055	3.0683		1.7734	2.6398
H8	2.1562	1.0912	2.4165	2.4940	3.0683	2.5055	1.7734		2.6398
H9	3.7162	2.3894	1.3440	4.5340	4.0263	4.0263	2.6398	2.6398

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: MP2=FULL/6-311G*

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	108.694	C1	C2	H7	110.069
C1	C2	H8	110.069	C2	C1	H4	110.215
C2	C1	H5	111.001	C2	C1	H6	111.001
C2	S3	H9	96.928	S3	C2	H7	109.654
S3	C2	H8	109.654	H4	C1	H5	108.140
H4	C1	H6	108.140	H5	C1	H6	108.241
H7	C2	H8	108.691

	hartrees
Energy at 0K	-477.337469
Energy at 298.15K	-477.343881
HF Energy	-476.772289
Nuclear repulsion energy	107.494945

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3189	3021	23.65
2	A	3170	3002	16.08
3	A	3161	2993	11.04
4	A	3112	2947	16.74
5	A	3081	2918	22.08
6	A	2682	2540	10.52
7	A	1538	1457	5.18
8	A	1532	1451	12.52
9	A	1516	1436	2.10
10	A	1453	1376	7.10
11	A	1361	1289	19.75
12	A	1318	1248	3.84
13	A	1163	1101	13.38
14	A	1105	1046	0.40
15	A	1022	968	6.80
16	A	899	851	9.16
17	A	762	721	3.10
18	A	700	663	2.64
19	A	342	324	1.82
20	A	286	271	1.37
21	A	217	206	22.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.628	-0.351	-0.053
C2	0.490	0.648	0.090
S3	-1.157	-0.101	-0.079
H4	2.595	0.155	0.016
H5	1.588	-1.107	0.734
H6	1.572	-0.865	-1.014
H7	0.552	1.178	1.042
H8	0.539	1.398	-0.702
H9	-1.046	-0.927	0.976

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5209	2.7962	1.0936	1.0924	1.0909	2.1672	2.1603	2.9222
C2	1.5209		1.8167	2.1632	2.1676	2.1628	1.0915	1.0922	2.3706
S3	2.7962	1.8167		3.7617	3.0341	2.9838	2.4107	2.3472	1.3443
H4	1.0936	2.1632	3.7617		1.7675	1.7743	2.5050	2.5077	3.9174
H5	1.0924	2.1676	3.0341	1.7675		1.7646	2.5280	3.0722	2.6505
H6	1.0909	2.1628	2.9838	1.7743	1.7646		3.0728	2.5075	3.2885
H7	2.1672	1.0915	2.4107	2.5050	2.5280	3.0728		1.7575	2.6429
H8	2.1603	1.0922	2.3472	2.5077	3.0722	2.5075	1.7575		3.2754
H9	2.9222	2.3706	1.3443	3.9174	2.6505	3.2885	2.6429	3.2754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.520	C1	C2	H7	111.045
C1	C2	H8	110.451	C2	C1	H4	110.603
C2	C1	H5	111.024	C2	C1	H6	110.726
C2	S3	H9	96.021	S3	C2	H7	109.441
S3	C2	H8	104.841	H4	C1	H5	107.911
H4	C1	H6	108.625	H5	C1	H6	107.845
H7	C2	H8	107.188

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: MP2=FULL/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)