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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	-24.574870
Energy at 298.15K	-24.581014
HF Energy	-24.337240
Nuclear repulsion energy	43.246805

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3079	3005	37.44
2	A'	3021	2949	31.03
3	A'	2976	2905	31.56
4	A'	2511	2451	34.70
5	A'	1522	1485	3.22
6	A'	1498	1462	2.32
7	A'	1459	1424	6.22
8	A'	1350	1318	49.73
9	A'	1113	1087	2.23
10	A'	1004	980	4.01
11	A'	817	798	3.88
12	A'	636	621	1.80
13	A'	290	283	3.24
14	A"	3108	3034	46.96
15	A"	3080	3006	6.18
16	A"	1509	1473	9.55
17	A"	1283	1252	0.44
18	A"	1067	1042	0.67
19	A"	796	777	3.57
20	A"	259	253	0.64
21	A"	130	127	28.12

Atom	x (Å)	y (Å)	z (Å)
C1	1.394	-0.048	0.000
C2	0.000	0.640	0.000
S3	-1.349	-0.728	0.000
H4	2.189	0.717	0.000
H5	1.521	-0.680	0.894
H6	1.521	-0.680	-0.894
H7	-0.133	1.259	0.900
H8	-0.133	1.259	-0.900
H9	-2.448	0.122	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5547	2.8253	1.1031	1.1019	1.1019	2.2024	2.2024	3.8461
C2	1.5547		1.9210	2.1900	2.2036	2.2036	1.1001	1.1001	2.5027
S3	2.8253	1.9210		3.8208	3.0058	3.0058	2.4967	2.4967	1.3900
H4	1.1031	2.1900	3.8208		1.7877	1.7877	2.5485	2.5485	4.6751
H5	1.1019	2.2036	3.0058	1.7877		1.7873	2.5489	3.1166	4.1471
H6	1.1019	2.2036	3.0058	1.7877	1.7873		3.1166	2.5489	4.1471
H7	2.2024	1.1001	2.4967	2.5485	2.5489	3.1166		1.7997	2.7318
H8	2.2024	1.1001	2.4967	2.5485	3.1166	2.5489	1.7997		2.7318
H9	3.8461	2.5027	1.3900	4.6751	4.1471	4.1471	2.7318	2.7318

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: MP2/CEP-121G

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	108.298	C1	C2	H7	110.953
C1	C2	H8	110.953	C2	C1	H4	109.808
C2	C1	H5	110.941	C2	C1	H6	110.941
C2	S3	H9	96.896	S3	C2	H7	108.390
S3	C2	H8	108.390	H4	C1	H5	108.342
H4	C1	H6	108.342	H5	C1	H6	108.384
H7	C2	H8	109.772

	hartrees
Energy at 0K	-24.575614
Energy at 298.15K	-24.581896
HF Energy	-24.337340
Nuclear repulsion energy	43.344889

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3110	3036	38.71
2	A	3082	3008	15.38
3	A	3065	2991	40.70
4	A	3024	2952	24.68
5	A	2968	2897	33.66
6	A	2512	2451	32.82
7	A	1517	1480	4.05
8	A	1509	1473	10.02
9	A	1489	1453	0.72
10	A	1457	1422	5.75
11	A	1350	1317	25.50
12	A	1291	1260	1.62
13	A	1131	1103	12.33
14	A	1079	1053	0.23
15	A	997	973	7.36
16	A	850	830	8.46
17	A	737	719	2.55
18	A	625	610	3.85
19	A	314	306	3.51
20	A	271	264	1.15
21	A	198	193	23.84

Atom	x (Å)	y (Å)	z (Å)
C1	1.677	-0.371	-0.059
C2	0.540	0.677	0.094
S3	-1.207	-0.097	-0.078
H4	2.662	0.126	-0.004
H5	1.629	-1.127	0.744
H6	1.597	-0.894	-1.025
H7	0.595	1.188	1.067
H8	0.582	1.429	-0.708
H9	-1.056	-1.008	0.961

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5542	2.8973	1.1042	1.1034	1.1013	2.2069	2.2051	2.9858
C2	1.5542		1.9189	2.1939	2.2054	2.1995	1.1001	1.1003	2.4778
S3	2.8973	1.9189		3.8757	3.1279	3.0649	2.4924	2.4338	1.3900
H4	1.1042	2.1939	3.8757		1.7875	1.7930	2.5584	2.5531	4.0048
H5	1.1034	2.2054	3.1279	1.7875		1.7843	2.5562	3.1206	2.6970
H6	1.1013	2.1995	3.0649	1.7930	1.7843		3.1168	2.5546	3.3155
H7	2.2069	1.1001	2.4924	2.5584	2.5562	3.1168		1.7915	2.7503
H8	2.2051	1.1003	2.4338	2.5531	3.1206	2.5546	1.7915		3.3772
H9	2.9858	2.4778	1.3900	4.0048	2.6970	3.3155	2.7503	3.3772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	112.649	C1	C2	H7	111.339
C1	C2	H8	111.190	C2	C1	H4	110.081
C2	C1	H5	111.026	C2	C1	H6	110.685
C2	S3	H9	95.649	S3	C2	H7	108.213
S3	C2	H8	104.132	H4	C1	H5	108.131
H4	C1	H6	108.773	H5	C1	H6	108.063
H7	C2	H8	109.009

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: MP2/CEP-121G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)