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	hartrees
Energy at 0K	-117.067508
Energy at 298.15K	-117.071485
HF Energy	-117.067508
Nuclear repulsion energy	64.271283

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3291	3127	1.97
2	A'	3174	3016	15.33
3	A'	3076	2923	13.57
4	A'	3065	2912	25.63
5	A'	1725	1639	2.00
6	A'	1511	1436	8.67
7	A'	1430	1359	1.71
8	A'	1288	1224	0.96
9	A'	1136	1079	7.60
10	A'	953	906	3.25
11	A'	821	780	16.31
12	A'	408	388	8.04
13	A"	3128	2972	19.34
14	A"	1511	1436	8.10
15	A"	1072	1018	0.67
16	A"	826	785	1.96
17	A"	619	588	59.43
18	A"	202	192	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.445	0.000
C2	1.308	0.334	0.000
C3	-0.976	-0.695	0.000
H4	-0.439	1.451	0.000
H5	2.156	1.008	0.000
H6	-0.458	-1.658	0.000
H7	-1.627	-0.652	0.882
H8	-1.627	-0.652	-0.882

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.3129	1.5007	1.0981	2.2280	2.1520	2.1509	2.1509
C2	1.3129		2.5054	2.0737	1.0826	2.6624	3.2193	3.2193
C3	1.5007	2.5054		2.2130	3.5648	1.0930	1.0970	1.0970
H4	1.0981	2.0737	2.2130		2.6321	3.1094	2.5714	2.5714
H5	2.2280	1.0826	3.5648	2.6321		3.7334	4.2237	4.2237
H6	2.1520	2.6624	1.0930	3.1094	3.7334		1.7767	1.7767
H7	2.1509	3.2193	1.0970	2.5714	4.2237	1.7767		1.7637
H8	2.1509	3.2193	1.0970	2.5714	4.2237	1.7767	1.7637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	136.689	C1	C3	H6	111.163
C1	C3	H7	110.829	C1	C3	H8	110.829
C2	C1	C3	125.729	C2	C1	H4	118.381
C3	C1	H4	115.890	H6	C3	H7	108.439
H6	C3	H8	108.439	H7	C3	H8	107.002

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	-0.155
2	C	-0.213
3	C	-0.554
4	H	0.176
5	H	0.183
6	H	0.192
7	H	0.185
8	H	0.185

	x	y	z	Total
	-0.517	0.466	0.000	0.696
CHELPG
AIM
ESP

	x	y	z
x	6.386	0.491	0.000
y	0.491	4.041	0.000
z	0.000	0.000	2.833

<r²>	51.078
(<r²>)^1/2	7.147

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)