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	hartrees
Energy at 0K	-116.510578
Energy at 298.15K	-116.514508
HF Energy	-116.510578
Nuclear repulsion energy	63.612627

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3146	3.06
2	A'	3061	3044	17.26
3	A'	2965	2949	21.66
4	A'	2922	2906	17.04
5	A'	1635	1626	0.42
6	A'	1513	1505	8.09
7	A'	1413	1405	1.76
8	A'	1286	1279	1.82
9	A'	1094	1088	13.00
10	A'	910	905	0.50
11	A'	783	779	16.41
12	A'	411	409	8.26
13	A"	3006	2989	24.24
14	A"	1520	1511	8.06
15	A"	1065	1059	0.07
16	A"	790	786	0.62
17	A"	600	597	65.31
18	A"	192	191	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.457	0.000
C2	1.315	0.353	0.000
C3	-0.981	-0.719	0.000
H4	-0.475	1.456	0.000
H5	2.168	1.029	0.000
H6	-0.438	-1.676	0.000
H7	-1.632	-0.677	0.892
H8	-1.632	-0.677	-0.892

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.3195	1.5312	1.1067	2.2426	2.1770	2.1780	2.1780
C2	1.3195		2.5340	2.1035	1.0885	2.6812	3.2467	3.2467
C3	1.5312	2.5340		2.2332	3.6018	1.0998	1.1047	1.1047
H4	1.1067	2.1035	2.2332		2.6782	3.1321	2.5854	2.5854
H5	2.2426	1.0885	3.6018	2.6782		3.7560	4.2599	4.2599
H6	2.1770	2.6812	1.0998	3.1321	3.7560		1.7934	1.7934
H7	2.1780	3.2467	1.1047	2.5854	4.2599	1.7934		1.7834
H8	2.1780	3.2467	1.1047	2.5854	4.2599	1.7934	1.7834

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	137.082	C1	C3	H6	110.600
C1	C3	H7	110.384	C1	C3	H8	110.384
C2	C1	C3	125.305	C2	C1	H4	119.964
C3	C1	H4	114.730	H6	C3	H7	108.879
H6	C3	H8	108.879	H7	C3	H8	107.641

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

using model chemistry: BLYP/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	-0.232
2	C	-0.153
3	C	-0.552
4	H	0.180
5	H	0.179
6	H	0.196
7	H	0.191
8	H	0.191

	x	y	z	Total
	-0.544	0.450	0.000	0.706
CHELPG
AIM
ESP

	x	y	z
x	6.241	0.542	0.000
y	0.542	3.889	0.000
z	0.000	0.000	2.513

<r²>	52.062
(<r²>)^1/2	7.215

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

using model chemistry: BLYP/3-21G

States and conformations

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