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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	2902	4.59
2	A'	3262	2791	45.92
3	A'	3229	2762	14.79
4	A'	3175	2717	41.28
5	A'	1652	1413	3.69
6	A'	1594	1364	4.53
7	A'	1546	1323	1.79
8	A'	1347	1152	2.08
9	A'	1218	1042	5.61
10	A'	992	849	0.03
11	A'	905	775	12.26
12	A'	443	379	5.47
13	A"	3220	2755	45.12
14	A"	1617	1384	6.69
15	A"	1148	982	2.79
16	A"	894	765	1.06
17	A"	642	549	55.53
18	A"	186	160	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: ROHF/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

<r²>	51.503
(<r²>)^1/2	7.177

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

using model chemistry: ROHF/6-311G*

States and conformations

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