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	hartrees
Energy at 0K	-24.986918
Energy at 298.15K	-24.993136
Nuclear repulsion energy	44.000796

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3025	33.15
2	A'	3100	2967	32.39
3	A'	3080	2948	26.30
4	A'	2672	2558	27.50
5	A'	1497	1433	3.83
6	A'	1480	1417	2.40
7	A'	1407	1346	7.23
8	A'	1290	1235	39.37
9	A'	1114	1066	2.72
10	A'	1002	959	3.20
11	A'	862	825	2.46
12	A'	692	662	0.56
13	A'	288	275	2.52
14	A"	3176	3040	55.23
15	A"	3152	3017	0.40
16	A"	1486	1422	10.56
17	A"	1249	1196	1.29
18	A"	1028	984	0.76
19	A"	775	742	7.54
20	A"	254	243	4.08
21	A"	200	191	22.43

Atom	x (Å)	y (Å)	z (Å)
C1	1.529	0.675	0.000
C2	0.000	0.841	0.000
S3	-0.763	-0.836	0.000
H4	2.017	1.663	0.000
H5	1.868	0.125	0.893
H6	1.868	0.125	-0.893
H7	-0.327	1.392	0.895
H8	-0.327	1.392	-0.895
H9	-2.060	-0.423	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5383	2.7456	1.1022	1.1017	1.1017	2.1816	2.1816	3.7540
C2	1.5383		1.8423	2.1785	2.1905	2.1905	1.1001	1.1001	2.4175
S3	2.7456	1.8423		3.7386	2.9400	2.9400	2.4395	2.4395	1.3609
H4	1.1022	2.1785	3.7386		1.7845	1.7845	2.5239	2.5239	4.5807
H5	1.1017	2.1905	2.9400	1.7845		1.7856	2.5337	3.1008	4.0656
H6	1.1017	2.1905	2.9400	1.7845	1.7856		3.1008	2.5337	4.0656
H7	2.1816	1.1001	2.4395	2.5239	2.5337	3.1008		1.7893	2.6646
H8	2.1816	1.1001	2.4395	2.5239	3.1008	2.5337	1.7893		2.6646
H9	3.7540	2.4175	1.3609	4.5807	4.0656	4.0656	2.6646	2.6646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.278	C1	C2	H7	110.452
C1	C2	H8	110.452	C2	C1	H4	110.087
C2	C1	H5	111.061	C2	C1	H6	111.061
C2	S3	H9	96.854	S3	C2	H7	109.407
S3	C2	H8	109.407	H4	C1	H5	108.130
H4	C1	H6	108.130	H5	C1	H6	108.267
H7	C2	H8	108.827

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: B1B95/CEP-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.423
2	C	-0.315
3	S	-0.198
4	H	0.164
5	H	0.159
6	H	0.159
7	H	0.168
8	H	0.168
9	H	0.119

	x	y	z	Total
	-0.087	1.774	0.000	1.777
CHELPG
AIM
ESP

	x	y	z
x	6.225	0.931	0.000
y	0.931	6.097	0.000
z	0.000	0.000	3.864

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: B1B95/CEP-31G*

States and conformations

All results from a given calculation for CH₃CH₂SH (ethanethiol)