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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	-477.793182
Energy at 298.15K
HF Energy	-477.638992
Nuclear repulsion energy	106.759905

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	3017	22.67
2	A'	3087	2969	21.00
3	A'	3058	2941	20.62
4	A'	2700	2597	3.85
5	A'	1489	1432	2.08
6	A'	1478	1421	2.31
7	A'	1402	1348	3.49
8	A'	1292	1242	32.96
9	A'	1113	1070	0.98
10	A'	1001	962	3.81
11	A'	854	821	0.87
12	A'	671	646	1.95
13	A'	305	294	2.13
14	A"	3153	3033	23.62
15	A"	3131	3012	1.70
16	A"	1479	1423	8.40
17	A"	1265	1216	0.38
18	A"	1042	1002	0.46
19	A"	787	757	2.81
20	A"	252	243	0.61
21	A"	157	151	14.37

Atom	x (Å)	y (Å)	z (Å)
C1	1.520	0.699	0.000
C2	0.000	0.838	0.000
S3	-0.757	-0.846	0.000
H4	1.987	1.693	0.000
H5	1.867	0.158	0.890
H6	1.867	0.158	-0.890
H7	-0.338	1.379	0.892
H8	-0.338	1.379	-0.892
H9	-2.050	-0.450	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5265	2.7521	1.0984	1.0980	1.0980	2.1699	2.1699	3.7509
C2	1.5265		1.8466	2.1631	2.1776	2.1776	1.0963	1.0963	2.4213
S3	2.7521	1.8466		3.7389	2.9476	2.9476	2.4333	2.4333	1.3525
H4	1.0984	2.1631	3.7389		1.7789	1.7789	2.5095	2.5095	4.5709
H5	1.0980	2.1776	2.9476	1.7789		1.7801	2.5202	3.0867	4.0633
H6	1.0980	2.1776	2.9476	1.7789	1.7801		3.0867	2.5202	4.0633
H7	2.1699	1.0963	2.4333	2.5095	2.5202	3.0867		1.7842	2.6594
H8	2.1699	1.0963	2.4333	2.5095	3.0867	2.5202	1.7842		2.6594
H9	3.7509	2.4213	1.3525	4.5709	4.0633	4.0633	2.6594	2.6594

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: B2PLYP=FULL/aug-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	108.985	C1	C2	H7	110.579
C1	C2	H8	110.579	C2	C1	H4	109.917
C2	C1	H5	111.084	C2	C1	H6	111.084
C2	S3	H9	97.172	S3	C2	H7	108.867
S3	C2	H8	108.867	H4	C1	H5	108.172
H4	C1	H6	108.172	H5	C1	H6	108.313
H7	C2	H8	108.924

	hartrees
Energy at 0K	-477.793939
Energy at 298.15K	-477.800241
HF Energy	-477.639629
Nuclear repulsion energy	106.509533

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3153	3033	25.90
2	A	3133	3013	4.45
3	A	3124	3004	25.21
4	A	3085	2968	14.27
5	A	3050	2934	26.02
6	A	2696	2593	3.72
7	A	1483	1427	2.19
8	A	1477	1420	9.28
9	A	1463	1407	0.89
10	A	1400	1346	3.82
11	A	1298	1249	20.35
12	A	1275	1227	3.89
13	A	1117	1075	5.45
14	A	1070	1029	0.63
15	A	991	953	6.67
16	A	867	834	5.00
17	A	735	707	1.35
18	A	657	632	4.13
19	A	329	317	1.02
20	A	260	250	1.27
21	A	209	201	13.19

Atom	x (Å)	y (Å)	z (Å)
C1	1.645	-0.354	-0.053
C2	0.505	0.648	0.091
S3	-1.170	-0.100	-0.081
H4	2.615	0.161	0.016
H5	1.607	-1.111	0.742
H6	1.592	-0.872	-1.019
H7	0.557	1.179	1.049
H8	0.544	1.401	-0.706
H9	-1.090	-0.917	0.994

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5250	2.8275	1.1001	1.0984	1.0971	2.1798	2.1733	2.9831
C2	1.5250		1.8427	2.1665	2.1752	2.1735	1.0967	1.0979	2.4102
S3	2.8275	1.8427		3.7954	3.0681	3.0178	2.4284	2.3628	1.3533
H4	1.1001	2.1665	3.7954		1.7782	1.7845	2.5176	2.5198	3.9810
H5	1.0984	2.1752	3.0681	1.7782		1.7770	2.5382	3.0888	2.7159
H6	1.0971	2.1735	3.0178	1.7845	1.7770		3.0912	2.5230	3.3543
H7	2.1798	1.0967	2.4284	2.5176	2.5382	3.0912		1.7694	2.6665
H8	2.1733	1.0979	2.3628	2.5198	3.0888	2.5230	1.7694		3.3072
H9	2.9831	2.4102	1.3533	3.9810	2.7159	3.3543	2.6665	3.3072

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.860	C1	C2	H7	111.445
C1	C2	H8	110.852	C2	C1	H4	110.187
C2	C1	H5	110.975	C2	C1	H6	110.916
C2	S3	H9	96.707	S3	C2	H7	108.748
S3	C2	H8	104.042	H4	C1	H5	107.969
H4	C1	H6	108.623	H5	C1	H6	108.075
H7	C2	H8	107.464

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)