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	hartrees
Energy at 0K	-117.042078
Energy at 298.15K	-117.046105
HF Energy	-117.042078
Nuclear repulsion energy	64.145437

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3303	3157	1.37
2	A'	3176	3036	17.80
3	A'	3078	2942	14.57
4	A'	3059	2924	28.05
5	A'	1718	1642	1.17
6	A'	1530	1463	11.37
7	A'	1456	1391	5.06
8	A'	1319	1260	1.70
9	A'	1148	1098	9.74
10	A'	972	930	2.54
11	A'	821	785	17.24
12	A'	425	406	8.43
13	A"	3129	2991	22.28
14	A"	1532	1464	11.87
15	A"	1099	1050	0.31
16	A"	866	828	1.28
17	A"	639	610	75.01
18	A"	193	184	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.448	0.000
C2	1.313	0.328	0.000
C3	-0.981	-0.691	0.000
H4	-0.443	1.453	0.000
H5	2.176	0.980	0.000
H6	-0.466	-1.655	0.000
H7	-1.631	-0.647	0.883
H8	-1.631	-0.647	-0.883

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.3188	1.5033	1.0977	2.2403	2.1540	2.1539	2.1539
C2	1.3188		2.5104	2.0851	1.0815	2.6641	3.2248	3.2248
C3	1.5033	2.5104		2.2103	3.5721	1.0929	1.0971	1.0971
H4	1.0977	2.0851	2.2103		2.6612	3.1077	2.5692	2.5692
H5	2.2403	1.0815	3.5721	2.6612		3.7313	4.2335	4.2335
H6	2.1540	2.6641	1.0929	3.1077	3.7313		1.7755	1.7755
H7	2.1539	3.2248	1.0971	2.5692	4.2335	1.7755		1.7651
H8	2.1539	3.2248	1.0971	2.5692	4.2335	1.7755	1.7651

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	137.713	C1	C3	H6	111.148
C1	C3	H7	110.878	C1	C3	H8	110.878
C2	C1	C3	125.507	C2	C1	H4	119.000
C3	C1	H4	115.493	H6	C3	H7	108.339
H6	C3	H8	108.339	H7	C3	H8	107.117

All results from a given calculation for CH₃CHCH (1-propenyl radical)

using model chemistry: PBE1PBE/6-31G

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	-0.190
2	C	-0.165
3	C	-0.530
4	H	0.173
5	H	0.170
6	H	0.184
7	H	0.179
8	H	0.179

	x	y	z	Total
	-0.533	0.493	0.000	0.726
CHELPG
AIM
ESP

	x	y	z
x	6.378	0.420	0.000
y	0.420	3.918	0.000
z	0.000	0.000	2.710

<r²>	51.289
(<r²>)^1/2	7.162

All results from a given calculation for CH3CHCH (1-propenyl radical)

using model chemistry: PBE1PBE/6-31G

States and conformations

All results from a given calculation for CH₃CHCH (1-propenyl radical)