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	hartrees
Energy at 0K	-116.438541
Energy at 298.15K	-116.442568
HF Energy	-116.438541
Nuclear repulsion energy	64.217310

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3278	3146	1.48
2	A'	3166	3039	11.73
3	A'	3070	2947	7.50
4	A'	3060	2937	19.27
5	A'	1707	1639	0.32
6	A'	1545	1483	11.58
7	A'	1453	1395	6.41
8	A'	1324	1271	2.49
9	A'	1139	1094	13.30
10	A'	957	918	1.11
11	A'	826	793	16.04
12	A'	427	409	8.36
13	A"	3119	2994	16.11
14	A"	1551	1489	11.89
15	A"	1101	1056	0.06
16	A"	867	832	0.67
17	A"	633	608	76.98
18	A"	195	187	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.454	0.000
C2	1.306	0.330	0.000
C3	-0.976	-0.698	0.000
H4	-0.451	1.454	0.000
H5	2.159	0.994	0.000
H6	-0.444	-1.654	0.000
H7	-1.622	-0.654	0.886
H8	-1.622	-0.654	-0.886

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.3116	1.5100	1.0967	2.2251	2.1540	2.1548	2.1548
C2	1.3116		2.5026	2.0851	1.0809	2.6453	3.2132	3.2132
C3	1.5100	2.5026		2.2154	3.5621	1.0932	1.0973	1.0973
H4	1.0967	2.0851	2.2154		2.6494	3.1076	2.5691	2.5691
H5	2.2251	1.0809	3.5621	2.6494		3.7129	4.2182	4.2182
H6	2.1540	2.6453	1.0932	3.1076	3.7129		1.7806	1.7806
H7	2.1548	3.2132	1.0973	2.5691	4.2182	1.7806		1.7714
H8	2.1548	3.2132	1.0973	2.5691	4.2182	1.7806	1.7714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	136.676	C1	C3	H6	110.656
C1	C3	H7	110.473	C1	C3	H8	110.473
C2	C1	C3	124.833	C2	C1	H4	119.683
C3	C1	H4	115.484	H6	C3	H7	108.758
H6	C3	H8	108.758	H7	C3	H8	107.644

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

using model chemistry: HSEh1PBE/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	-0.176
3	C	-0.661
4	H	0.227
5	H	0.222
6	H	0.234
7	H	0.229
8	H	0.229

	x	y	z	Total
	-0.512	0.486	0.000	0.706
CHELPG
AIM
ESP

	x	y	z
x	6.067	0.450	0.000
y	0.450	3.723	0.000
z	0.000	0.000	2.466

<r²>	51.156
(<r²>)^1/2	7.152

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

using model chemistry: HSEh1PBE/3-21G*

States and conformations

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