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	hartrees
Energy at 0K	-116.581230
Energy at 298.15K	-116.585241
HF Energy	-116.581230
Nuclear repulsion energy	64.073597

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3252	3138	1.89
2	A'	3139	3029	15.14
3	A'	3045	2938	16.82
4	A'	3030	2924	15.58
5	A'	1692	1632	0.33
6	A'	1550	1495	9.25
7	A'	1454	1403	3.14
8	A'	1324	1277	2.15
9	A'	1130	1090	12.99
10	A'	942	909	0.34
11	A'	814	785	16.23
12	A'	425	410	8.04
13	A"	3090	2981	21.13
14	A"	1555	1500	9.38
15	A"	1100	1061	0.11
16	A"	848	818	0.87
17	A"	626	604	69.69
18	A"	193	186	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.455	0.000
C2	1.307	0.344	0.000
C3	-0.975	-0.710	0.000
H4	-0.463	1.450	0.000
H5	2.157	1.012	0.000
H6	-0.439	-1.662	0.000
H7	-1.621	-0.668	0.886
H8	-1.621	-0.668	-0.886

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.3115	1.5190	1.0973	2.2273	2.1618	2.1620	2.1620
C2	1.3115		2.5136	2.0866	1.0808	2.6592	3.2222	3.2222
C3	1.5190	2.5136		2.2196	3.5738	1.0928	1.0972	1.0972
H4	1.0973	2.0866	2.2196		2.6555	3.1118	2.5715	2.5715
H5	2.2273	1.0808	3.5738	2.6555		3.7264	4.2284	4.2284
H6	2.1618	2.6592	1.0928	3.1118	3.7264		1.7805	1.7805
H7	2.1620	3.2222	1.0972	2.5715	4.2284	1.7805		1.7716
H8	2.1620	3.2222	1.0972	2.5715	4.2284	1.7805	1.7716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	136.978	C1	C3	H6	110.670
C1	C3	H7	110.424	C1	C3	H8	110.424
C2	C1	C3	125.093	C2	C1	H4	119.789
C3	C1	H4	115.118	H6	C3	H7	108.788
H6	C3	H8	108.788	H7	C3	H8	107.671

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

using model chemistry: B3LYP/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	-0.260
2	C	-0.162
3	C	-0.588
4	H	0.198
5	H	0.197
6	H	0.209
7	H	0.203
8	H	0.203

	x	y	z	Total
	-0.513	0.471	0.000	0.696
CHELPG
AIM
ESP

	x	y	z
x	6.091	0.483	0.000
y	0.483	3.755	0.000
z	0.000	0.000	2.468

<r²>	51.443
(<r²>)^1/2	7.172

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

using model chemistry: B3LYP/3-21G

States and conformations

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