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	hartrees
Energy at 0K	-115.784879
Energy at 298.15K	-115.788975
HF Energy	-115.784879
Nuclear repulsion energy	64.156834

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3409	3077	3.88
2	A'	3275	2956	25.59
3	A'	3243	2927	6.79
4	A'	3189	2879	24.39
5	A'	1674	1511	5.99
6	A'	1598	1442	2.56
7	A'	1566	1414	2.68
8	A'	1374	1240	3.08
9	A'	1224	1105	11.03
10	A'	1002	904	0.73
11	A'	893	806	8.68
12	A'	458	413	5.02
13	A"	3233	2918	27.23
14	A"	1659	1498	8.65
15	A"	1174	1060	0.20
16	A"	923	833	0.02
17	A"	650	587	60.58
18	A"	171	154	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.462	0.000
C2	1.320	0.306	0.000
C3	-0.987	-0.687	0.000
H4	-0.423	1.456	0.000
H5	2.151	0.979	0.000
H6	-0.473	-1.639	0.000
H7	-1.626	-0.640	0.876
H8	-1.626	-0.640	-0.876

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.3290	1.5144	1.0803	2.2125	2.1534	2.1509	2.1509
C2	1.3290		2.5119	2.0876	1.0690	2.6459	3.2161	3.2161
C3	1.5144	2.5119		2.2156	3.5530	1.0822	1.0856	1.0856
H4	1.0803	2.0876	2.2156		2.6181	3.0953	2.5708	2.5708
H5	2.2125	1.0690	3.5530	2.6181		3.7067	4.2020	4.2020
H6	2.1534	2.6459	1.0822	3.0953	3.7067		1.7594	1.7594
H7	2.1509	3.2161	1.0856	2.5708	4.2020	1.7594		1.7529
H8	2.1509	3.2161	1.0856	2.5708	4.2020	1.7594	1.7529

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	134.351	C1	C3	H6	110.955
C1	C3	H7	110.552	C1	C3	H8	110.552
C2	C1	C3	123.980	C2	C1	H4	119.747
C3	C1	H4	116.273	H6	C3	H7	108.501
H6	C3	H8	108.501	H7	C3	H8	107.682

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

using model chemistry: HF/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	-0.309
2	C	-0.174
3	C	-0.619
4	H	0.228
5	H	0.223
6	H	0.221
7	H	0.215
8	H	0.215

	x	y	z	Total
	-0.397	0.450	0.000	0.599
CHELPG
AIM
ESP

	x	y	z
x	5.578	0.355	0.000
y	0.355	3.547	0.000
z	0.000	0.000	2.364

<r²>	51.544
(<r²>)^1/2	7.179

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

using model chemistry: HF/3-21G*

States and conformations

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