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	hartrees
Energy at 0K	-117.181444
Energy at 298.15K	-117.185318
HF Energy	-117.181444
Nuclear repulsion energy	63.830644

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3140	2.91
2	A'	3038	3030	25.43
3	A'	2947	2940	31.09
4	A'	2901	2894	27.81
5	A'	1631	1627	2.44
6	A'	1466	1462	10.06
7	A'	1380	1376	1.53
8	A'	1244	1241	1.44
9	A'	1079	1076	7.73
10	A'	907	904	0.99
11	A'	773	771	20.82
12	A'	400	399	9.11
13	A"	2986	2979	30.39
14	A"	1466	1463	8.14
15	A"	1037	1034	1.38
16	A"	752	750	0.90
17	A"	585	583	67.42
18	A"	191	191	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.445	0.000
C2	1.313	0.362	0.000
C3	-0.976	-0.717	0.000
H4	-0.464	1.450	0.000
H5	2.160	1.045	0.000
H6	-0.451	-1.681	0.000
H7	-1.632	-0.678	0.885
H8	-1.632	-0.678	-0.885

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.3154	1.5177	1.1070	2.2421	2.1729	2.1698	2.1698
C2	1.3154		2.5309	2.0831	1.0881	2.6990	3.2462	3.2462
C3	1.5177	2.5309		2.2270	3.5976	1.0975	1.1021	1.1021
H4	1.1070	2.0831	2.2270		2.6553	3.1308	2.5841	2.5841
H5	2.2421	1.0881	3.5976	2.6553		3.7744	4.2583	4.2583
H6	2.1729	2.6990	1.0975	3.1308	3.7744		1.7841	1.7841
H7	2.1698	3.2462	1.1021	2.5841	4.2583	1.7841		1.7702
H8	2.1698	3.2462	1.1021	2.5841	4.2583	1.7841	1.7702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	137.576	C1	C3	H6	111.360
C1	C3	H7	110.833	C1	C3	H8	110.833
C2	C1	C3	126.443	C2	C1	H4	118.363
C3	C1	H4	115.194	H6	C3	H7	108.404
H6	C3	H8	108.404	H7	C3	H8	106.851

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

using model chemistry: BLYP/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	-0.176
2	C	-0.227
3	C	-0.605
4	H	0.184
5	H	0.204
6	H	0.209
7	H	0.206
8	H	0.206

	x	y	z	Total
	-0.575	0.495	0.000	0.759
CHELPG
AIM
ESP

	x	y	z
x	7.062	0.572	0.000
y	0.572	4.693	0.000
z	0.000	0.000	3.349

<r²>	52.213
(<r²>)^1/2	7.226

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

using model chemistry: BLYP/6-311G*

States and conformations

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