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	hartrees
Energy at 0K	-116.510711
Energy at 298.15K	-116.514763
HF Energy	-116.510711
Nuclear repulsion energy	64.166576

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3299	3163	2.13
2	A'	3149	3019	8.53
3	A'	3077	2950	12.14
4	A'	3032	2907	6.01
5	A'	1715	1644	0.25
6	A'	1553	1489	10.30
7	A'	1466	1405	5.99
8	A'	1324	1269	1.91
9	A'	1145	1098	11.35
10	A'	958	918	0.68
11	A'	851	815	11.86
12	A'	424	406	6.41
13	A"	3144	3014	12.91
14	A"	1554	1490	10.52
15	A"	1111	1065	0.17
16	A"	903	866	3.75
17	A"	644	618	68.81
18	A"	191	183	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.462	0.000
C2	1.305	0.323	0.000
C3	-0.977	-0.700	0.000
H4	-0.447	1.461	0.000
H5	2.151	0.995	0.000
H6	-0.436	-1.649	0.000
H7	-1.620	-0.660	0.886
H8	-1.620	-0.660	-0.886

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.3125	1.5179	1.0940	2.2158	2.1559	2.1604	2.1604
C2	1.3125		2.5008	2.0886	1.0799	2.6313	3.2104	3.2104
C3	1.5179	2.5008		2.2248	3.5572	1.0923	1.0955	1.0955
H4	1.0940	2.0886	2.2248		2.6386	3.1100	2.5804	2.5804
H5	2.2158	1.0799	3.5572	2.6386		3.6994	4.2119	4.2119
H6	2.1559	2.6313	1.0923	3.1100	3.6994		1.7789	1.7789
H7	2.1604	3.2104	1.0955	2.5804	4.2119	1.7789		1.7718
H8	2.1604	3.2104	1.0955	2.5804	4.2119	1.7789	1.7718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	135.458	C1	C3	H6	110.303
C1	C3	H7	110.471	C1	C3	H8	110.471
C2	C1	C3	123.980	C2	C1	H4	120.157
C3	C1	H4	115.863	H6	C3	H7	108.796
H6	C3	H8	108.796	H7	C3	H8	107.940

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

using model chemistry: M06-2X/3-21G

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	-0.303
2	C	-0.158
3	C	-0.601
4	H	0.214
5	H	0.209
6	H	0.214
7	H	0.212
8	H	0.212

	x	y	z	Total
	-0.451	0.459	0.000	0.644
CHELPG
AIM
ESP

	x	y	z
x	6.017	0.434	0.000
y	0.434	3.677	0.000
z	0.000	0.000	2.448

<r²>	51.249
(<r²>)^1/2	7.159

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

using model chemistry: M06-2X/3-21G

States and conformations

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