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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	-477.164760
Energy at 298.15K	-477.171059
HF Energy	-476.734885
Nuclear repulsion energy	107.146667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	3000	24.66
2	A'	3096	2949	23.25
3	A'	3073	2926	19.03
4	A'	2714	2585	27.65
5	A'	1554	1480	1.61
6	A'	1545	1472	4.50
7	A'	1469	1399	4.50
8	A'	1366	1301	37.47
9	A'	1150	1095	2.59
10	A'	1031	982	1.96
11	A'	896	853	3.24
12	A'	705	671	0.68
13	A'	314	299	2.35
14	A"	3161	3010	33.48
15	A"	3140	2990	0.21
16	A"	1543	1470	7.50
17	A"	1311	1248	0.49
18	A"	1094	1041	0.51
19	A"	815	776	3.39
20	A"	265	252	1.19
21	A"	179	170	20.73

Atom	x (Å)	y (Å)	z (Å)
C1	1.520	0.687	0.000
C2	0.000	0.829	0.000
S3	-0.759	-0.838	0.000
H4	1.987	1.679	0.000
H5	1.865	0.145	0.889
H6	1.865	0.145	-0.889
H7	-0.327	1.379	0.889
H8	-0.327	1.379	-0.889
H9	-2.041	-0.420	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5269	2.7418	1.0968	1.0964	1.0964	2.1642	2.1642	3.7292
C2	1.5269		1.8312	2.1616	2.1759	2.1759	1.0954	1.0954	2.3927
S3	2.7418	1.8312		3.7249	2.9389	2.9389	2.4269	2.4269	1.3486
H4	1.0968	2.1616	3.7249		1.7773	1.7773	2.4978	2.4978	4.5423
H5	1.0964	2.1759	2.9389	1.7773		1.7779	2.5156	3.0804	4.0450
H6	1.0964	2.1759	2.9389	1.7773	1.7779		3.0804	2.5156	4.0450
H7	2.1642	1.0954	2.4269	2.4978	2.5156	3.0804		1.7777	2.6385
H8	2.1642	1.0954	2.4269	2.4978	3.0804	2.5156	1.7777		2.6385
H9	3.7292	2.3927	1.3486	4.5423	4.0450	4.0450	2.6385	2.6385

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: QCISD/6-31G*

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	109.131	C1	C2	H7	110.149
C1	C2	H8	110.149	C2	C1	H4	109.859
C2	C1	H5	111.018	C2	C1	H6	111.018
C2	S3	H9	96.426	S3	C2	H7	109.461
S3	C2	H8	109.461	H4	C1	H5	108.260
H4	C1	H6	108.260	H5	C1	H6	108.335
H7	C2	H8	108.474

	hartrees
Energy at 0K	-477.165576
Energy at 298.15K	-477.171961
HF Energy	-476.735372
Nuclear repulsion energy	106.923163

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3162	3011	30.40
2	A	3143	2993	14.81
3	A	3134	2984	16.94
4	A	3096	2948	16.42
5	A	3066	2920	22.73
6	A	2708	2578	24.90
7	A	1549	1475	2.83
8	A	1542	1468	8.52
9	A	1533	1459	1.57
10	A	1467	1397	3.58
11	A	1370	1305	19.17
12	A	1322	1259	2.70
13	A	1167	1111	12.30
14	A	1106	1053	0.18
15	A	1025	976	4.79
16	A	904	860	8.86
17	A	763	727	1.71
18	A	694	660	2.67
19	A	339	323	2.01
20	A	273	260	2.24
21	A	223	212	18.78

Atom	x (Å)	y (Å)	z (Å)
C1	1.639	-0.352	-0.054
C2	0.495	0.647	0.091
S3	-1.165	-0.100	-0.079
H4	2.606	0.163	0.016
H5	1.603	-1.111	0.737
H6	1.587	-0.867	-1.020
H7	0.557	1.178	1.047
H8	0.544	1.403	-0.701
H9	-1.054	-0.944	0.966

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5258	2.8159	1.0979	1.0971	1.0955	2.1741	2.1676	2.9405
C2	1.5258		1.8285	2.1669	2.1761	2.1721	1.0956	1.0962	2.3871
S3	2.8159	1.8285		3.7817	3.0584	3.0081	2.4222	2.3597	1.3484
H4	1.0979	2.1669	3.7817		1.7748	1.7811	2.5087	2.5105	3.9406
H5	1.0971	2.1761	3.0584	1.7748		1.7740	2.5360	3.0840	2.6725
H6	1.0955	2.1721	3.0081	1.7811	1.7740		3.0850	2.5187	3.3055
H7	2.1741	1.0956	2.4222	2.5087	2.5360	3.0850		1.7624	2.6660
H8	2.1676	1.0962	2.3597	2.5105	3.0840	2.5187	1.7624		3.2933
H9	2.9405	2.3871	1.3484	3.9406	2.6725	3.3055	2.6660	3.2933

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.871	C1	C2	H7	111.011
C1	C2	H8	110.454	C2	C1	H4	110.297
C2	C1	H5	111.074	C2	C1	H6	110.856
C2	S3	H9	96.250	S3	C2	H7	109.288
S3	C2	H8	104.784	H4	C1	H5	107.910
H4	C1	H6	108.587	H5	C1	H6	108.017
H7	C2	H8	107.049

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: QCISD/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)