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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	-477.266456
Energy at 298.15K
HF Energy	-476.769389
Nuclear repulsion energy	106.544579

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3131	3020	24.50
2	A'	3082	2973	20.50
3	A'	3049	2941	20.14
4	A'	2718	2622	5.11
5	A'	1496	1443	1.47
6	A'	1488	1435	2.38
7	A'	1411	1361	2.44
8	A'	1310	1264	30.69
9	A'	1120	1080	1.12
10	A'	1009	973	2.37
11	A'	865	835	1.21
12	A'	687	662	1.14
13	A'	307	296	1.83
14	A"	3146	3035	24.53
15	A"	3125	3014	2.40
16	A"	1487	1434	7.23
17	A"	1270	1225	0.29
18	A"	1052	1014	0.54
19	A"	788	760	2.09
20	A"	253	244	0.77
21	A"	168	162	14.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.527	0.693	0.000
C2	0.000	0.838	0.000
S3	-0.761	-0.844	0.000
H4	2.002	1.689	0.000
H5	1.871	0.146	0.894
H6	1.871	0.146	-0.894
H7	-0.335	1.384	0.896
H8	-0.335	1.384	-0.896
H9	-2.053	-0.441	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5338	2.7562	1.1030	1.1029	1.1029	2.1787	2.1787	3.7549
C2	1.5338		1.8464	2.1748	2.1860	2.1860	1.1009	1.1009	2.4187
S3	2.7562	1.8464		3.7479	2.9510	2.9510	2.4383	2.4383	1.3529
H4	1.1030	2.1748	3.7479		1.7874	1.7874	2.5211	2.5211	4.5797
H5	1.1029	2.1860	2.9510	1.7874		1.7882	2.5294	3.0986	4.0670
H6	1.1029	2.1860	2.9510	1.7874	1.7882		3.0986	2.5294	4.0670
H7	2.1787	1.1009	2.4383	2.5211	2.5294	3.0986		1.7914	2.6611
H8	2.1787	1.1009	2.4383	2.5211	3.0986	2.5294	1.7914		2.6611
H9	3.7549	2.4187	1.3529	4.5797	4.0670	4.0670	2.6611	2.6611

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: CCD/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	108.908	C1	C2	H7	110.488
C1	C2	H8	110.488	C2	C1	H4	110.057
C2	C1	H5	110.952	C2	C1	H6	110.952
C2	S3	H9	97.023	S3	C2	H7	109.013
S3	C2	H8	109.013	H4	C1	H5	108.236
H4	C1	H6	108.236	H5	C1	H6	108.317
H7	C2	H8	108.900

	hartrees
Energy at 0K	-477.267227
Energy at 298.15K	-477.273542
HF Energy	-476.769915
Nuclear repulsion energy	106.300210

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3146	3034	27.78
2	A	3126	3015	5.28
3	A	3118	3007	25.85
4	A	3080	2971	14.47
5	A	3043	2935	24.36
6	A	2710	2614	4.79
7	A	1490	1437	1.77
8	A	1485	1432	7.95
9	A	1473	1421	0.64
10	A	1410	1360	2.82
11	A	1315	1269	20.15
12	A	1282	1237	2.40
13	A	1126	1086	5.91
14	A	1079	1041	0.56
15	A	1001	965	4.74
16	A	873	842	4.86
17	A	739	712	1.03
18	A	673	649	2.89
19	A	331	319	0.94
20	A	259	250	1.05
21	A	205	198	13.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.647	-0.356	-0.053
C2	0.503	0.652	0.090
S3	-1.171	-0.102	-0.082
H4	2.622	0.158	0.021
H5	1.602	-1.118	0.743
H6	1.594	-0.873	-1.025
H7	0.556	1.186	1.052
H8	0.546	1.408	-0.711
H9	-1.086	-0.912	1.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5318	2.8295	1.1047	1.1034	1.1021	2.1884	2.1817	2.9811
C2	1.5318		1.8434	2.1777	2.1838	2.1819	1.1013	1.1026	2.4076
S3	2.8295	1.8434		3.8034	3.0660	3.0215	2.4339	2.3711	1.3538
H4	1.1047	2.1777	3.8034		1.7866	1.7925	2.5279	2.5326	3.9815
H5	1.1034	2.1838	3.0660	1.7866		1.7850	2.5493	3.1009	2.7076
H6	1.1021	2.1819	3.0215	1.7925	1.7850		3.1032	2.5305	3.3592
H7	2.1884	1.1013	2.4339	2.5279	2.5493	3.1032		1.7770	2.6641
H8	2.1817	1.1026	2.3711	2.5326	3.1009	2.5305	1.7770		3.3123
H9	2.9811	2.4076	1.3538	3.9815	2.7076	3.3592	2.6641	3.3123

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.605	C1	C2	H7	111.378
C1	C2	H8	110.765	C2	C1	H4	110.324
C2	C1	H5	110.885	C2	C1	H6	110.812
C2	S3	H9	96.504	S3	C2	H7	108.867
S3	C2	H8	104.359	H4	C1	H5	108.019
H4	C1	H6	108.643	H5	C1	H6	108.065
H7	C2	H8	107.475

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: CCD/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)