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	hartrees
Energy at 0K	-117.278671
Energy at 298.15K	-117.282635
HF Energy	-117.278671
Nuclear repulsion energy	64.439571

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3242	3141	0.20
2	A'	3113	3017	15.09
3	A'	3022	2928	22.61
4	A'	3006	2913	14.89
5	A'	1682	1629	4.33
6	A'	1485	1439	10.71
7	A'	1407	1363	1.59
8	A'	1273	1234	1.27
9	A'	1109	1075	4.96
10	A'	931	902	1.89
11	A'	791	766	17.60
12	A'	410	398	8.80
13	A"	3067	2971	16.11
14	A"	1485	1439	6.79
15	A"	1065	1032	2.65
16	A"	817	792	1.48
17	A"	612	593	63.12
18	A"	194	188	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.442	0.000
C2	1.301	0.354	0.000
C3	-0.970	-0.707	0.000
H4	-0.447	1.441	0.000
H5	2.150	1.016	0.000
H6	-0.451	-1.663	0.000
H7	-1.618	-0.663	0.878
H8	-1.618	-0.663	-0.878

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.3038	1.5035	1.0946	2.2256	2.1519	2.1464	2.1464
C2	1.3038		2.5067	2.0582	1.0768	2.6711	3.2129	3.2129
C3	1.5035	2.5067		2.2104	3.5645	1.0876	1.0917	1.0917
H4	1.0946	2.0582	2.2104		2.6320	3.1032	2.5622	2.5622
H5	2.2256	1.0768	3.5645	2.6320		3.7335	4.2174	4.2174
H6	2.1519	2.6711	1.0876	3.1032	3.7335		1.7697	1.7697
H7	2.1464	3.2129	1.0917	2.5622	4.2174	1.7697		1.7556
H8	2.1464	3.2129	1.0917	2.5622	4.2174	1.7697	1.7556

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	138.230	C1	C3	H6	111.286
C1	C3	H7	110.596	C1	C3	H8	110.596
C2	C1	C3	126.337	C2	C1	H4	117.962
C3	C1	H4	115.701	H6	C3	H7	108.597
H6	C3	H8	108.597	H7	C3	H8	107.039

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

using model chemistry: B3LYP/aug-cc-pVQZ

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	-0.324
2	C	-0.607
3	C	-0.697
4	H	0.435
5	H	0.419
6	H	0.311
7	H	0.232
8	H	0.232

	x	y	z	Total
	-0.651	0.427	0.000	0.779
CHELPG
AIM
ESP

	x	y	z
x	7.622	0.501	0.000
y	0.501	5.563	0.000
z	0.000	0.000	4.758

<r²>	51.510
(<r²>)^1/2	7.177

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

using model chemistry: B3LYP/aug-cc-pVQZ

States and conformations

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