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	hartrees
Energy at 0K	-117.025496
Energy at 298.15K	-117.029430
HF Energy	-117.025496
Nuclear repulsion energy	63.689384

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3209	3164	2.33
2	A'	3090	3047	19.22
3	A'	2975	2934	24.18
4	A'	2958	2917	25.42
5	A'	1658	1636	1.42
6	A'	1484	1463	10.15
7	A'	1404	1384	3.35
8	A'	1272	1254	1.27
9	A'	1103	1088	9.90
10	A'	938	925	2.43
11	A'	784	773	18.30
12	A'	409	403	8.99
13	A"	3037	2995	24.52
14	A"	1486	1466	10.52
15	A"	1057	1042	0.15
16	A"	802	791	0.82
17	A"	610	601	70.75
18	A"	192	189	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.450	0.000
C2	1.322	0.336	0.000
C3	-0.986	-0.698	0.000
H4	-0.455	1.460	0.000
H5	2.192	0.992	0.000
H6	-0.466	-1.669	0.000
H7	-1.643	-0.655	0.889
H8	-1.643	-0.655	-0.889

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.3265	1.5134	1.1085	2.2586	2.1690	2.1697	2.1697
C2	1.3265		2.5291	2.1026	1.0901	2.6860	3.2495	3.2495
C3	1.5134	2.5291		2.2231	3.6002	1.1011	1.1059	1.1059
H4	1.1085	2.1026	2.2231		2.6888	3.1291	2.5832	2.5832
H5	2.2586	1.0901	3.6002	2.6888		3.7611	4.2673	4.2673
H6	2.1690	2.6860	1.1011	3.1291	3.7611		1.7900	1.7900
H7	2.1697	3.2495	1.1059	2.5832	4.2673	1.7900		1.7778
H8	2.1697	3.2495	1.1059	2.5832	4.2673	1.7900	1.7778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	138.112	C1	C3	H6	111.131
C1	C3	H7	110.901	C1	C3	H8	110.901
C2	C1	C3	125.759	C2	C1	H4	119.150
C3	C1	H4	115.091	H6	C3	H7	108.391
H6	C3	H8	108.391	H7	C3	H8	106.981

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

using model chemistry: PBEPBE/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	-0.158
2	C	-0.151
3	C	-0.490
4	H	0.151
5	H	0.148
6	H	0.170
7	H	0.166
8	H	0.166

	x	y	z	Total
	-0.574	0.473	0.000	0.743
CHELPG
AIM
ESP

	x	y	z
x	6.571	0.490	0.000
y	0.490	4.091	0.000
z	0.000	0.000	2.763

<r²>	51.889
(<r²>)^1/2	7.203

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

using model chemistry: PBEPBE/6-31G

States and conformations

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