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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	-477.879448
Energy at 298.15K
HF Energy	-477.677262
Nuclear repulsion energy	107.544956

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	2998	22.63
2	A'	3085	2959	17.39
3	A'	3058	2933	19.21
4	A'	2711	2601	2.74
5	A'	1519	1457	2.50
6	A'	1507	1446	2.79
7	A'	1427	1369	3.06
8	A'	1309	1256	30.67
9	A'	1122	1076	1.11
10	A'	1004	963	3.36
11	A'	865	830	0.95
12	A'	679	651	1.49
13	A'	304	292	1.96
14	A"	3140	3013	20.50
15	A"	3117	2990	1.78
16	A"	1510	1449	8.80
17	A"	1283	1231	0.30
18	A"	1055	1012	0.45
19	A"	798	765	3.08
20	A"	251	241	0.94
21	A"	172	165	13.05

Atom	x (Å)	y (Å)	z (Å)
C1	1.513	0.691	0.000
C2	0.000	0.832	0.000
S3	-0.754	-0.838	0.000
H4	1.980	1.674	0.000
H5	1.855	0.152	0.882
H6	1.855	0.152	-0.882
H7	-0.335	1.369	0.883
H8	-0.335	1.369	-0.883
H9	-2.035	-0.445	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5193	2.7337	1.0887	1.0884	1.0884	2.1571	2.1571	3.7248
C2	1.5193		1.8324	2.1517	2.1637	2.1637	1.0863	1.0863	2.4025
S3	2.7337	1.8324		3.7127	2.9263	2.9263	2.4134	2.4134	1.3400
H4	1.0887	2.1517	3.7127		1.7632	1.7632	2.4967	2.4967	4.5399
H5	1.0884	2.1637	2.9263	1.7632		1.7631	2.5053	3.0645	4.0330
H6	1.0884	2.1637	2.9263	1.7632	1.7631		3.0645	2.5053	4.0330
H7	2.1571	1.0863	2.4134	2.4967	2.5053	3.0645		1.7667	2.6381
H8	2.1571	1.0863	2.4134	2.4967	3.0645	2.5053	1.7667		2.6381
H9	3.7248	2.4025	1.3400	4.5399	4.0330	4.0330	2.6381	2.6381

All results from a given calculation for CH₃CH₂SH (ethanethiol)

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

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	108.940	C1	C2	H7	110.667
C1	C2	H8	110.667	C2	C1	H4	110.091
C2	C1	H5	111.066	C2	C1	H6	111.066
C2	S3	H9	97.239	S3	C2	H7	108.856
S3	C2	H8	108.856	H4	C1	H5	108.168
H4	C1	H6	108.168	H5	C1	H6	108.178
H7	C2	H8	108.816

	hartrees
Energy at 0K	-477.880146
Energy at 298.15K	-477.886466
HF Energy	-477.677889
Nuclear repulsion energy	107.267083

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3140	3012	22.83
2	A	3119	2992	7.95
3	A	3111	2985	21.43
4	A	3082	2957	10.16
5	A	3050	2926	24.82
6	A	2707	2597	2.58
7	A	1513	1452	2.53
8	A	1507	1446	9.61
9	A	1494	1433	1.34
10	A	1425	1367	3.68
11	A	1316	1263	19.20
12	A	1294	1242	2.89
13	A	1131	1085	6.34
14	A	1077	1033	0.26
15	A	995	955	6.27
16	A	881	845	5.25
17	A	742	712	1.46
18	A	664	637	3.33
19	A	330	317	1.07
20	A	257	247	1.34
21	A	209	201	12.23

Atom	x (Å)	y (Å)	z (Å)
C1	1.637	-0.351	-0.053
C2	0.499	0.644	0.090
S3	-1.163	-0.100	-0.080
H4	2.598	0.160	0.020
H5	1.597	-1.104	0.732
H6	1.588	-0.862	-1.011
H7	0.549	1.172	1.038
H8	0.536	1.391	-0.700
H9	-1.079	-0.916	0.980

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5180	2.8112	1.0904	1.0887	1.0875	2.1662	2.1598	2.9598
C2	1.5180		1.8287	2.1550	2.1615	2.1601	1.0866	1.0879	2.3904
S3	2.8112	1.8287		3.7710	3.0468	3.0026	2.4084	2.3437	1.3406
H4	1.0904	2.1550	3.7710		1.7626	1.7684	2.5017	2.5071	3.9490
H5	1.0887	2.1615	3.0468	1.7626		1.7603	2.5241	3.0661	2.6932
H6	1.0875	2.1601	3.0026	1.7684	1.7603		3.0688	2.5060	3.3286
H7	2.1662	1.0866	2.4084	2.5017	2.5241	3.0688		1.7518	2.6482
H8	2.1598	1.0879	2.3437	2.5071	3.0661	2.5060	1.7518		3.2789
H9	2.9598	2.3904	1.3406	3.9490	2.6932	3.3286	2.6482	3.2789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.959	C1	C2	H7	111.470
C1	C2	H8	110.874	C2	C1	H4	110.337
C2	C1	H5	110.960	C2	C1	H6	110.927
C2	S3	H9	96.707	S3	C2	H7	108.717
S3	C2	H8	104.038	H4	C1	H5	107.966
H4	C1	H6	108.573	H5	C1	H6	107.976
H7	C2	H8	107.339

All results from a given calculation for CH3CH2SH (ethanethiol)

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

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)