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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	-477.235874
Energy at 298.15K
HF Energy	-476.748483
Nuclear repulsion energy	107.588583

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3220	3000	24.63
2	A'	3163	2947	22.69
3	A'	3135	2920	21.83
4	A'	2814	2622	15.02
5	A'	1555	1449	1.90
6	A'	1546	1440	3.95
7	A'	1477	1376	4.24
8	A'	1377	1282	42.17
9	A'	1156	1077	3.00
10	A'	1037	966	1.44
11	A'	907	845	3.55
12	A'	712	663	0.52
13	A'	315	293	2.24
14	A"	3232	3011	28.72
15	A"	3211	2991	0.16
16	A"	1543	1437	8.44
17	A"	1310	1220	0.48
18	A"	1091	1016	1.02
19	A"	815	760	2.21
20	A"	261	244	0.71
21	A"	123	115	19.05

Atom	x (Å)	y (Å)	z (Å)
C1	1.517	0.691	0.000
C2	0.000	0.825	0.000
S3	-0.758	-0.837	0.000
H4	1.978	1.676	0.000
H5	1.861	0.155	0.882
H6	1.861	0.155	-0.882
H7	-0.325	1.370	0.882
H8	-0.325	1.370	-0.882
H9	-2.025	-0.427	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5230	2.7403	1.0881	1.0879	1.0879	2.1526	2.1526	3.7144
C2	1.5230		1.8268	2.1533	2.1661	2.1661	1.0867	1.0867	2.3810
S3	2.7403	1.8268		3.7151	2.9364	2.9364	2.4158	2.4158	1.3319
H4	1.0881	2.1533	3.7151		1.7625	1.7625	2.4853	2.4853	4.5220
H5	1.0879	2.1661	2.9364	1.7625		1.7640	2.5014	3.0610	4.0276
H6	1.0879	2.1661	2.9364	1.7625	1.7640		3.0610	2.5014	4.0276
H7	2.1526	1.0867	2.4158	2.4853	2.5014	3.0610		1.7646	2.6262
H8	2.1526	1.0867	2.4158	2.4853	3.0610	2.5014	1.7646		2.6262
H9	3.7144	2.3810	1.3319	4.5220	4.0276	4.0276	2.6262	2.6262

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: MP3=FULL/6-31+G**

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	109.447	C1	C2	H7	110.019
C1	C2	H8	110.019	C2	C1	H4	109.991
C2	C1	H5	111.022	C2	C1	H6	111.022
C2	S3	H9	96.585	S3	C2	H7	109.384
S3	C2	H8	109.384	H4	C1	H5	108.187
H4	C1	H6	108.187	H5	C1	H6	108.334
H7	C2	H8	108.568

	hartrees
Energy at 0K	-477.237232
Energy at 298.15K	-477.243693
HF Energy	-476.749017
Nuclear repulsion energy	107.460607

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3233	3012	28.39
2	A	3215	2995	12.50
3	A	3205	2986	19.06
4	A	3164	2948	16.66
5	A	3129	2915	24.34
6	A	2808	2616	13.24
7	A	1550	1444	2.66
8	A	1546	1440	9.12
9	A	1530	1426	1.46
10	A	1475	1375	4.10
11	A	1381	1287	21.79
12	A	1324	1234	2.37
13	A	1174	1094	13.36
14	A	1111	1035	0.56
15	A	1031	961	4.34
16	A	915	853	8.41
17	A	772	719	1.69
18	A	702	654	2.35
19	A	342	319	2.55
20	A	278	259	2.37
21	A	249	232	17.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.632	-0.351	-0.055
C2	0.493	0.648	0.090
S3	-1.162	-0.098	-0.074
H4	2.591	0.161	0.007
H5	1.599	-1.099	0.735
H6	1.575	-0.867	-1.010
H7	0.560	1.174	1.038
H8	0.541	1.395	-0.699
H9	-1.013	-0.986	0.908

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5216	2.8058	1.0893	1.0885	1.0871	2.1610	2.1570	2.8856
C2	1.5216		1.8226	2.1559	2.1657	2.1622	1.0870	1.0875	2.3675
S3	2.8058	1.8226		3.7636	3.0469	2.9933	2.4130	2.3490	1.3325
H4	1.0893	2.1559	3.7636		1.7611	1.7678	2.4932	2.4953	3.8884
H5	1.0885	2.1657	3.0469	1.7611		1.7608	2.5174	3.0651	2.6205
H6	1.0871	2.1622	2.9933	1.7678	1.7608		3.0647	2.5066	3.2234
H7	2.1610	1.0870	2.4130	2.4932	2.5174	3.0647		1.7512	2.6753
H8	2.1570	1.0875	2.3490	2.4953	3.0651	2.5066	1.7512		3.2654
H9	2.8856	2.3675	1.3325	3.8884	2.6205	3.2234	2.6753	3.2654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.762	C1	C2	H7	110.770
C1	C2	H8	110.421	C2	C1	H4	110.224
C2	C1	H5	111.048	C2	C1	H6	110.854
C2	S3	H9	95.995	S3	C2	H7	109.447
S3	C2	H8	104.809	H4	C1	H5	107.926
H4	C1	H6	108.633	H5	C1	H6	108.058
H7	C2	H8	107.288

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: MP3=FULL/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)