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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	-477.238795
Energy at 298.15K
HF Energy	-476.762834
Nuclear repulsion energy	106.677119

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3023	21.49
2	A'	3094	2960	23.81
3	A'	3072	2939	20.97
4	A'	2744	2625	11.47
5	A'	1505	1440	1.33
6	A'	1497	1432	2.01
7	A'	1421	1359	2.01
8	A'	1318	1261	33.62
9	A'	1127	1079	1.58
10	A'	1018	974	1.81
11	A'	878	840	1.64
12	A'	698	668	0.60
13	A'	308	295	1.87
14	A"	3168	3031	31.99
15	A"	3144	3008	1.71
16	A"	1494	1429	6.45
17	A"	1277	1222	0.61
18	A"	1055	1009	0.39
19	A"	794	760	2.21
20	A"	263	252	1.06
21	A"	183	175	17.35

Atom	x (Å)	y (Å)	z (Å)
C1	1.525	0.692	0.000
C2	0.000	0.833	0.000
S3	-0.761	-0.842	0.000
H4	2.000	1.690	0.000
H5	1.871	0.145	0.895
H6	1.871	0.145	-0.895
H7	-0.334	1.386	0.895
H8	-0.334	1.386	-0.895
H9	-2.047	-0.427	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5319	2.7539	1.1043	1.1044	1.1044	2.1766	2.1766	3.7440
C2	1.5319		1.8397	2.1760	2.1852	2.1852	1.1035	1.1035	2.4039
S3	2.7539	1.8397		3.7463	2.9504	2.9504	2.4386	2.4386	1.3511
H4	1.1043	2.1760	3.7463		1.7896	1.7896	2.5179	2.5179	4.5675
H5	1.1044	2.1852	2.9504	1.7896		1.7891	2.5302	3.0989	4.0598
H6	1.1044	2.1852	2.9504	1.7896	1.7891		3.0989	2.5302	4.0598
H7	2.1766	1.1035	2.4386	2.5179	2.5302	3.0989		1.7893	2.6503
H8	2.1766	1.1035	2.4386	2.5179	3.0989	2.5302	1.7893		2.6503
H9	3.7440	2.4039	1.3511	4.5675	4.0598	4.0598	2.6503	2.6503

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: CCD/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	109.191	C1	C2	H7	110.307
C1	C2	H8	110.307	C2	C1	H4	110.205
C2	C1	H5	110.932	C2	C1	H6	110.932
C2	S3	H9	96.571	S3	C2	H7	109.341
S3	C2	H8	109.341	H4	C1	H5	108.243
H4	C1	H6	108.243	H5	C1	H6	108.192
H7	C2	H8	108.333

	hartrees
Energy at 0K	-477.239817
Energy at 298.15K	-477.246180
HF Energy	-476.763560
Nuclear repulsion energy	106.451839

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3033	27.84
2	A	3151	3014	20.59
3	A	3142	3006	9.71
4	A	3095	2961	18.59
5	A	3065	2933	24.44
6	A	2737	2618	10.88
7	A	1499	1434	1.87
8	A	1493	1428	7.52
9	A	1483	1419	0.56
10	A	1420	1359	1.56
11	A	1323	1266	21.28
12	A	1289	1233	2.07
13	A	1134	1085	6.63
14	A	1085	1038	0.64
15	A	1009	965	4.02
16	A	881	843	5.58
17	A	744	711	1.27
18	A	683	654	2.40
19	A	334	320	1.58
20	A	272	261	2.08
21	A	219	210	15.57

Atom	x (Å)	y (Å)	z (Å)
C1	1.645	-0.354	-0.053
C2	0.498	0.649	0.090
S3	-1.169	-0.102	-0.081
H4	2.621	0.163	0.018
H5	1.605	-1.117	0.745
H6	1.592	-0.874	-1.025
H7	0.558	1.188	1.051
H8	0.543	1.408	-0.711
H9	-1.073	-0.911	0.998

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5303	2.8260	1.1058	1.1050	1.1035	2.1861	2.1800	2.9672
C2	1.5303		1.8363	2.1790	2.1841	2.1816	1.1037	1.1045	2.3926
S3	2.8260	1.8363		3.8005	3.0670	3.0188	2.4345	2.3682	1.3520
H4	1.1058	2.1790	3.8005		1.7880	1.7946	2.5249	2.5301	3.9692
H5	1.1050	2.1841	3.0670	1.7880		1.7864	2.5496	3.1019	2.6971
H6	1.1035	2.1816	3.0188	1.7946	1.7864		3.1035	2.5317	3.3458
H7	2.1861	1.1037	2.4345	2.5249	2.5496	3.1035		1.7757	2.6583
H8	2.1800	1.1045	2.3682	2.5301	3.1019	2.5317	1.7757		3.3029
H9	2.9672	2.3926	1.3520	3.9692	2.6971	3.3458	2.6583	3.3029

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.850	C1	C2	H7	111.153
C1	C2	H8	110.618	C2	C1	H4	110.464
C2	C1	H5	110.918	C2	C1	H6	110.805
C2	S3	H9	96.066	S3	C2	H7	109.248
S3	C2	H8	104.513	H4	C1	H5	107.943
H4	C1	H6	108.642	H5	C1	H6	107.968
H7	C2	H8	107.053

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: CCD/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)