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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	-477.304927
Energy at 298.15K	-477.311221
HF Energy	-476.757268
Nuclear repulsion energy	107.438831

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3173	3000	17.16
2	A'	3119	2949	16.11
3	A'	3093	2924	14.39
4	A'	2746	2596	4.27
5	A'	1536	1452	1.50
6	A'	1524	1441	3.14
7	A'	1444	1366	2.36
8	A'	1332	1259	33.10
9	A'	1134	1073	1.84
10	A'	1017	961	2.36
11	A'	882	834	1.67
12	A'	702	664	0.85
13	A'	307	290	1.96
14	A"	3186	3012	19.85
15	A"	3165	2992	0.15
16	A"	1527	1443	6.58
17	A"	1292	1221	0.46
18	A"	1066	1008	0.26
19	A"	800	756	2.93
20	A"	259	245	1.68
21	A"	188	177	17.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.520	0.679	0.000
C2	0.000	0.830	0.000
S3	-0.758	-0.832	0.000
H4	1.991	1.664	0.000
H5	1.860	0.137	0.885
H6	1.860	0.137	-0.885
H7	-0.329	1.374	0.887
H8	-0.329	1.374	-0.887
H9	-2.035	-0.425	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5272	2.7337	1.0924	1.0923	1.0923	2.1652	2.1652	3.7219
C2	1.5272		1.8274	2.1587	2.1732	2.1732	1.0909	1.0909	2.3908
S3	2.7337	1.8274		3.7138	2.9285	2.9285	2.4161	2.4161	1.3399
H4	1.0924	2.1587	3.7138		1.7705	1.7705	2.5009	2.5009	4.5357
H5	1.0923	2.1732	2.9285	1.7705		1.7703	2.5144	3.0759	4.0330
H6	1.0923	2.1732	2.9285	1.7705	1.7703		3.0759	2.5144	4.0330
H7	2.1652	1.0909	2.4161	2.5009	2.5144	3.0759		1.7731	2.6325
H8	2.1652	1.0909	2.4161	2.5009	3.0759	2.5144	1.7731		2.6325
H9	3.7219	2.3908	1.3399	4.5357	4.0330	4.0330	2.6325	2.6325

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: CCSD/6-31G(2df,p)

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	108.828	C1	C2	H7	110.476
C1	C2	H8	110.476	C2	C1	H4	109.873
C2	C1	H5	111.033	C2	C1	H6	111.033
C2	S3	H9	96.816	S3	C2	H7	109.155
S3	C2	H8	109.155	H4	C1	H5	108.271
H4	C1	H6	108.271	H5	C1	H6	108.268
H7	C2	H8	108.725

	hartrees
Energy at 0K	-477.305613
Energy at 298.15K	-477.311967
HF Energy	-476.757792
Nuclear repulsion energy	107.166639

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3187	3013	19.45
2	A	3167	2994	8.81
3	A	3159	2987	13.06
4	A	3118	2948	10.73
5	A	3087	2919	18.14
6	A	2740	2591	3.71
7	A	1531	1448	1.87
8	A	1525	1441	7.39
9	A	1512	1429	1.04
10	A	1443	1365	2.44
11	A	1339	1266	20.88
12	A	1304	1233	2.28
13	A	1145	1083	7.93
14	A	1089	1030	0.20
15	A	1010	955	4.80
16	A	889	841	6.82
17	A	748	707	1.39
18	A	688	650	2.86
19	A	334	315	1.43
20	A	264	250	1.97
21	A	216	204	15.58

Atom	x (Å)	y (Å)	z (Å)
C1	1.637	-0.352	-0.053
C2	0.494	0.648	0.090
S3	-1.162	-0.101	-0.079
H4	2.601	0.159	0.019
H5	1.596	-1.107	0.736
H6	1.586	-0.865	-1.015
H7	0.549	1.180	1.041
H8	0.535	1.398	-0.703
H9	-1.065	-0.930	0.969

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5257	2.8103	1.0937	1.0925	1.0912	2.1746	2.1678	2.9460
C2	1.5257		1.8254	2.1644	2.1709	2.1685	1.0908	1.0920	2.3862
S3	2.8103	1.8254		3.7734	3.0466	3.0012	2.4128	2.3487	1.3402
H4	1.0937	2.1644	3.7734		1.7684	1.7748	2.5098	2.5149	3.9406
H5	1.0925	2.1709	3.0466	1.7684		1.7669	2.5341	3.0774	2.6768
H6	1.0912	2.1685	3.0012	1.7748	1.7669		3.0795	2.5143	3.3113
H7	2.1746	1.0908	2.4128	2.5098	2.5341	3.0795		1.7575	2.6572
H8	2.1678	1.0920	2.3487	2.5149	3.0774	2.5143	1.7575		3.2827
H9	2.9460	2.3862	1.3402	3.9406	2.6768	3.3113	2.6572	3.2827

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.690	C1	C2	H7	111.333
C1	C2	H8	110.716	C2	C1	H4	110.353
C2	C1	H5	110.937	C2	C1	H6	110.821
C2	S3	H9	96.643	S3	C2	H7	109.046
S3	C2	H8	104.404	H4	C1	H5	107.975
H4	C1	H6	108.641	H5	C1	H6	108.018
H7	C2	H8	107.248

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: CCSD/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)