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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	-477.112004
Energy at 298.15K
HF Energy	-476.735460
Nuclear repulsion energy	107.593445

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3226	2980	23.89
2	A'	3175	2932	22.30
3	A'	3147	2907	18.69
4	A'	2813	2599	23.02
5	A'	1588	1467	1.77
6	A'	1580	1459	4.62
7	A'	1504	1389	4.76
8	A'	1399	1293	38.66
9	A'	1177	1087	2.94
10	A'	1053	972	2.10
11	A'	920	849	3.58
12	A'	726	671	0.85
13	A'	320	296	2.47
14	A"	3239	2992	31.19
15	A"	3218	2973	0.03
16	A"	1577	1457	7.97
17	A"	1341	1238	0.49
18	A"	1118	1033	0.45
19	A"	831	768	3.51
20	A"	269	249	1.52
21	A"	188	174	21.80

Atom	x (Å)	y (Å)	z (Å)
C1	1.516	0.688	0.000
C2	0.000	0.824	0.000
S3	-0.757	-0.835	0.000
H4	1.980	1.675	0.000
H5	1.862	0.150	0.883
H6	1.862	0.150	-0.883
H7	-0.328	1.371	0.883
H8	-0.328	1.371	-0.883
H9	-2.034	-0.435	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5225	2.7359	1.0906	1.0903	1.0903	2.1561	2.1561	3.7240
C2	1.5225		1.8237	2.1550	2.1681	2.1681	1.0890	1.0890	2.3928
S3	2.7359	1.8237		3.7134	2.9336	2.9336	2.4143	2.4143	1.3384
H4	1.0906	2.1550	3.7134		1.7663	1.7663	2.4900	2.4900	4.5352
H5	1.0903	2.1681	2.9336	1.7663		1.7670	2.5072	3.0669	4.0374
H6	1.0903	2.1681	2.9336	1.7663	1.7670		3.0669	2.5072	4.0374
H7	2.1561	1.0890	2.4143	2.4900	2.5072	3.0669		1.7658	2.6369
H8	2.1561	1.0890	2.4143	2.4900	3.0669	2.5072	1.7658		2.6369
H9	3.7240	2.3928	1.3384	4.5352	4.0374	4.0374	2.6369	2.6369

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: CID/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	109.367	C1	C2	H7	110.196
C1	C2	H8	110.196	C2	C1	H4	110.012
C2	C1	H5	111.075	C2	C1	H6	111.075
C2	S3	H9	97.156	S3	C2	H7	109.364
S3	C2	H8	109.364	H4	C1	H5	108.164
H4	C1	H6	108.164	H5	C1	H6	108.250
H7	C2	H8	108.334

	hartrees
Energy at 0K	-477.112724
Energy at 298.15K	-477.119161
HF Energy	-476.735958
Nuclear repulsion energy	107.357732

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3240	2992	28.87
2	A	3221	2975	9.91
3	A	3211	2966	20.12
4	A	3174	2932	15.31
5	A	3141	2901	22.27
6	A	2807	2593	20.58
7	A	1582	1462	3.10
8	A	1576	1455	8.99
9	A	1566	1447	1.74
10	A	1502	1387	3.86
11	A	1404	1297	19.52
12	A	1352	1249	2.91
13	A	1194	1103	13.26
14	A	1130	1044	0.24
15	A	1046	966	4.96
16	A	925	854	9.57
17	A	778	719	1.70
18	A	714	660	3.12
19	A	346	319	1.99
20	A	276	255	2.53
21	A	226	209	19.96

Atom	x (Å)	y (Å)	z (Å)
C1	1.635	-0.350	-0.053
C2	0.492	0.644	0.090
S3	-1.161	-0.099	-0.079
H4	2.595	0.165	0.018
H5	1.601	-1.105	0.734
H6	1.586	-0.863	-1.014
H7	0.553	1.173	1.040
H8	0.541	1.396	-0.697
H9	-1.065	-0.935	0.963

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5216	2.8075	1.0920	1.0911	1.0895	2.1656	2.1589	2.9434
C2	1.5216		1.8206	2.1583	2.1683	2.1645	1.0893	1.0900	2.3830
S3	2.8075	1.8206		3.7669	3.0494	3.0005	2.4103	2.3481	1.3390
H4	1.0920	2.1583	3.7669		1.7649	1.7711	2.4974	2.4996	3.9370
H5	1.0911	2.1683	3.0494	1.7649		1.7644	2.5266	3.0701	2.6806
H6	1.0895	2.1645	3.0005	1.7711	1.7644		3.0712	2.5084	3.3073
H7	2.1656	1.0893	2.4103	2.4974	2.5266	3.0712		1.7521	2.6586
H8	2.1589	1.0900	2.3481	2.4996	3.0701	2.5084	1.7521		3.2812
H9	2.9434	2.3830	1.3390	3.9370	2.6806	3.3073	2.6586	3.2812

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.986	C1	C2	H7	110.996
C1	C2	H8	110.424	C2	C1	H4	110.258
C2	C1	H5	111.109	C2	C1	H6	110.892
C2	S3	H9	96.731	S3	C2	H7	109.260
S3	C2	H8	104.760	H4	C1	H5	107.895
H4	C1	H6	108.561	H5	C1	H6	108.023
H7	C2	H8	107.022

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: CID/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)