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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	-474.599778
Energy at 298.15K
HF Energy	-474.346604
Nuclear repulsion energy	105.038927

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	2954	25.33
2	A'	3154	2938	5.02
3	A'	3104	2892	14.25
4	A'	2482	2312	37.74
5	A'	1608	1498	4.06
6	A'	1584	1475	4.83
7	A'	1514	1410	7.46
8	A'	1376	1281	39.90
9	A'	1147	1068	2.73
10	A'	1009	940	5.45
11	A'	858	800	5.48
12	A'	638	595	2.38
13	A'	313	292	3.75
14	A"	3217	2997	16.91
15	A"	3174	2957	7.82
16	A"	1601	1491	8.10
17	A"	1351	1258	0.57
18	A"	1098	1023	0.03
19	A"	827	770	5.02
20	A"	254	237	1.04
21	A"	173	161	28.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.533	0.737	0.000
C2	0.000	0.875	0.000
S3	-0.760	-0.880	0.000
H4	1.994	1.730	0.000
H5	1.870	0.196	0.888
H6	1.870	0.196	-0.888
H7	-0.347	1.394	0.892
H8	-0.347	1.394	-0.892
H9	-2.076	-0.495	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5396	2.8064	1.0943	1.0930	1.0930	2.1826	2.1826	3.8136
C2	1.5396		1.9126	2.1691	2.1787	2.1787	1.0891	1.0891	2.4870
S3	2.8064	1.9126		3.7940	2.9774	2.9774	2.4780	2.4780	1.3709
H4	1.0943	2.1691	3.7940		1.7767	1.7767	2.5270	2.5270	4.6377
H5	1.0930	2.1787	2.9774	1.7767		1.7758	2.5203	3.0855	4.1031
H6	1.0930	2.1787	2.9774	1.7767	1.7758		3.0855	2.5203	4.1031
H7	2.1826	1.0891	2.4780	2.5270	2.5203	3.0855		1.7842	2.7118
H8	2.1826	1.0891	2.4780	2.5270	3.0855	2.5203	1.7842		2.7118
H9	3.8136	2.4870	1.3709	4.6377	4.1031	4.1031	2.7118	2.7118

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: CID/3-21G

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	108.279	C1	C2	H7	111.099
C1	C2	H8	111.099	C2	C1	H4	109.721
C2	C1	H5	110.560	C2	C1	H6	110.560
C2	S3	H9	97.091	S3	C2	H7	108.127
S3	C2	H8	108.127	H4	C1	H5	108.644
H4	C1	H6	108.644	H5	C1	H6	108.661
H7	C2	H8	109.997

	hartrees
Energy at 0K	-474.600720
Energy at 298.15K	-474.607075
HF Energy	-474.347251
Nuclear repulsion energy	104.887719

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3214	2994	12.53
2	A	3177	2960	10.77
3	A	3162	2946	25.33
4	A	3150	2935	3.81
5	A	3097	2885	16.75
6	A	2482	2312	33.80
7	A	1604	1494	3.42
8	A	1600	1490	10.29
9	A	1577	1469	4.60
10	A	1513	1410	6.08
11	A	1377	1283	18.74
12	A	1356	1263	3.39
13	A	1165	1086	12.07
14	A	1112	1036	1.47
15	A	1000	931	5.86
16	A	903	841	14.21
17	A	760	708	2.24
18	A	632	589	6.02
19	A	334	311	1.27
20	A	265	247	2.14
21	A	218	203	27.83

Atom	x (Å)	y (Å)	z (Å)
C1	1.663	-0.373	-0.055
C2	0.543	0.671	0.092
S3	-1.196	-0.098	-0.081
H4	2.641	0.115	0.006
H5	1.602	-1.121	0.742
H6	1.582	-0.885	-1.016
H7	0.592	1.188	1.049
H8	0.583	1.409	-0.710
H9	-1.103	-0.928	1.006

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5375	2.8717	1.0953	1.0941	1.0923	2.1914	2.1835	3.0137
C2	1.5375		1.9092	2.1719	2.1803	2.1739	1.0894	1.0899	2.4705
S3	2.8717	1.9092		3.8438	3.0903	3.0344	2.4751	2.4146	1.3710
H4	1.0953	2.1719	3.8438		1.7745	1.7800	2.5375	2.5337	4.0134
H5	1.0941	2.1803	3.0903	1.7745		1.7735	2.5390	3.0889	2.7247
H6	1.0923	2.1739	3.0344	1.7800	1.7735		3.0891	2.5199	3.3615
H7	2.1914	1.0894	2.4751	2.5375	2.5390	3.0891		1.7728	2.7113
H8	2.1835	1.0899	2.4146	2.5337	3.0889	2.5199	1.7728		3.3538
H9	3.0137	2.4705	1.3710	4.0134	2.7247	3.3615	2.7113	3.3538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	112.400	C1	C2	H7	111.937
C1	C2	H8	111.266	C2	C1	H4	110.025
C2	C1	H5	110.763	C2	C1	H6	110.364
C2	S3	H9	96.343	S3	C2	H7	108.128
S3	C2	H8	103.862	H4	C1	H5	108.290
H4	C1	H6	108.917	H5	C1	H6	108.423
H7	C2	H8	108.872

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: CID/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)