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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	-474.626998
Energy at 298.15K
HF Energy	-474.345769
Nuclear repulsion energy	104.551138

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3113	3027	24.22
2	A'	3094	3009	6.44
3	A'	3046	2962	14.00
4	A'	2385	2319	40.97
5	A'	1583	1539	3.79
6	A'	1558	1515	4.14
7	A'	1487	1446	7.04
8	A'	1349	1312	35.88
9	A'	1123	1092	2.32
10	A'	991	963	4.70
11	A'	837	814	5.20
12	A'	620	603	1.33
13	A'	306	298	3.42
14	A"	3157	3069	18.58
15	A"	3116	3030	7.61
16	A"	1576	1532	7.43
17	A"	1327	1290	0.57
18	A"	1076	1046	0.02
19	A"	812	789	4.76
20	A"	250	243	0.94
21	A"	170	165	26.22

Atom	x (Å)	y (Å)	z (Å)
C1	1.538	0.741	0.000
C2	0.000	0.880	0.000
S3	-0.762	-0.886	0.000
H4	2.001	1.738	0.000
H5	1.876	0.198	0.892
H6	1.876	0.198	-0.892
H7	-0.349	1.401	0.896
H8	-0.349	1.401	-0.896
H9	-2.085	-0.488	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5446	2.8182	1.0989	1.0977	1.0977	2.1910	2.1910	3.8265
C2	1.5446		1.9235	2.1770	2.1862	2.1862	1.0939	1.0939	2.4938
S3	2.8182	1.9235		3.8108	2.9884	2.9884	2.4909	2.4909	1.3815
H4	1.0989	2.1770	3.8108		1.7846	1.7846	2.5372	2.5372	4.6530
H5	1.0977	2.1862	2.9884	1.7846		1.7836	2.5294	3.0976	4.1178
H6	1.0977	2.1862	2.9884	1.7846	1.7836		3.0976	2.5294	4.1178
H7	2.1910	1.0939	2.4909	2.5372	2.5294	3.0976		1.7925	2.7176
H8	2.1910	1.0939	2.4909	2.5372	3.0976	2.5294	1.7925		2.7176
H9	3.8265	2.4938	1.3815	4.6530	4.1178	4.1178	2.7176	2.7176

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: CCD/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	108.210	C1	C2	H7	111.126
C1	C2	H8	111.126	C2	C1	H4	109.727
C2	C1	H5	110.527	C2	C1	H6	110.527
C2	S3	H9	96.596	S3	C2	H7	108.113
S3	C2	H8	108.113	H4	C1	H5	108.669
H4	C1	H6	108.669	H5	C1	H6	108.673
H7	C2	H8	110.037

	hartrees
Energy at 0K	-474.627985
Energy at 298.15K	-474.634288
HF Energy	-474.346421
Nuclear repulsion energy	104.410237

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3154	3067	14.20
2	A	3119	3033	10.29
3	A	3103	3017	26.73
4	A	3091	3006	2.97
5	A	3039	2955	16.56
6	A	2386	2320	37.36
7	A	1580	1536	3.18
8	A	1575	1531	9.54
9	A	1552	1509	4.03
10	A	1487	1446	5.62
11	A	1351	1314	16.52
12	A	1332	1295	3.18
13	A	1141	1110	11.03
14	A	1091	1061	1.16
15	A	982	955	5.09
16	A	884	860	13.35
17	A	745	724	2.24
18	A	613	596	4.26
19	A	327	318	1.21
20	A	262	254	1.96
21	A	215	209	26.05

Atom	x (Å)	y (Å)	z (Å)
C1	1.669	-0.375	-0.056
C2	0.548	0.674	0.092
S3	-1.202	-0.098	-0.082
H4	2.652	0.114	0.006
H5	1.605	-1.127	0.743
H6	1.586	-0.888	-1.022
H7	0.596	1.193	1.055
H8	0.588	1.415	-0.713
H9	-1.098	-0.931	1.016

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5423	2.8836	1.1000	1.0988	1.0969	2.1997	2.1918	3.0180
C2	1.5423		1.9200	2.1798	2.1876	2.1812	1.0942	1.0948	2.4770
S3	2.8836	1.9200		3.8607	3.1012	3.0456	2.4879	2.4269	1.3815
H4	1.1000	2.1798	3.8607		1.7825	1.7880	2.5476	2.5443	4.0214
H5	1.0988	2.1876	3.1012	1.7825		1.7812	2.5482	3.1009	2.7236
H6	1.0969	2.1812	3.0456	1.7880	1.7812		3.1011	2.5286	3.3692
H7	2.1997	1.0942	2.4879	2.5476	2.5482	3.1011		1.7813	2.7167
H8	2.1918	1.0948	2.4269	2.5443	3.1009	2.5286	1.7813		3.3662
H9	3.0180	2.4770	1.3815	4.0214	2.7236	3.3692	2.7167	3.3662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	112.329	C1	C2	H7	111.968
C1	C2	H8	111.297	C2	C1	H4	110.041
C2	C1	H5	110.721	C2	C1	H6	110.328
C2	S3	H9	95.853	S3	C2	H7	108.108
S3	C2	H8	103.831	H4	C1	H5	108.320
H4	C1	H6	108.950	H5	C1	H6	108.424
H7	C2	H8	108.929

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: CCD/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)