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	hartrees
Energy at 0K	-116.451149
Energy at 298.15K	-116.455244
HF Energy	-116.451149
Nuclear repulsion energy	64.276612

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3392	3068	4.59
2	A'	3262	2950	45.92
3	A'	3229	2920	14.79
4	A'	3175	2872	41.28
5	A'	1652	1494	3.69
6	A'	1594	1442	4.53
7	A'	1546	1398	1.79
8	A'	1347	1218	2.08
9	A'	1218	1102	5.61
10	A'	992	897	0.03
11	A'	905	819	12.26
12	A'	443	401	5.47
13	A"	3220	2912	45.12
14	A"	1617	1462	6.69
15	A"	1148	1038	2.79
16	A"	894	809	1.06
17	A"	642	580	55.53
18	A"	186	169	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.451	0.000
C2	1.318	0.317	0.000
C3	-0.983	-0.689	0.000
H4	-0.417	1.451	0.000
H5	2.138	1.007	0.000
H6	-0.478	-1.646	0.000
H7	-1.626	-0.644	0.874
H8	-1.626	-0.644	-0.874

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.3249	1.5051	1.0836	2.2093	2.1507	2.1463	2.1463
C2	1.3249		2.5115	2.0726	1.0718	2.6606	3.2181	3.2181
C3	1.5051	2.5115		2.2136	3.5523	1.0826	1.0861	1.0861
H4	1.0836	2.0726	2.2136		2.5930	3.0978	2.5721	2.5721
H5	2.2093	1.0718	3.5523	2.5930		3.7259	4.2024	4.2024
H6	2.1507	2.6606	1.0826	3.0978	3.7259		1.7573	1.7573
H7	2.1463	3.2181	1.0861	2.5721	4.2024	1.7573		1.7483
H8	2.1463	3.2181	1.0861	2.5721	4.2024	1.7573	1.7483

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	134.109	C1	C3	H6	111.377
C1	C3	H7	110.816	C1	C3	H8	110.816
C2	C1	C3	124.986	C2	C1	H4	118.414
C3	C1	H4	116.600	H6	C3	H7	108.244
H6	C3	H8	108.244	H7	C3	H8	107.195

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

using model chemistry: HF/6-311G*

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	-0.227
2	C	-0.251
3	C	-0.628
4	H	0.213
5	H	0.237
6	H	0.224
7	H	0.216
8	H	0.216

	x	y	z	Total
	-0.455	0.478	0.000	0.660
CHELPG
AIM
ESP

	x	y	z
x	6.225	0.363	0.000
y	0.363	4.081	0.000
z	0.000	0.000	3.132

<r²>	51.503
(<r²>)^1/2	7.177

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

using model chemistry: HF/6-311G*

States and conformations

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