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	hartrees
Energy at 0K	-19.830397
Energy at 298.15K	-19.834364
HF Energy	-19.830397
Nuclear repulsion energy	35.391588

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3189	3108	3.01
2	A'	3100	3021	32.66
3	A'	3000	2923	22.23
4	A'	2980	2904	44.29
5	A'	1632	1590	2.76
6	A'	1506	1468	11.16
7	A'	1428	1392	3.74
8	A'	1279	1246	1.90
9	A'	1113	1085	7.48
10	A'	934	910	1.25
11	A'	792	771	17.77
12	A'	410	399	8.69
13	A"	3050	2973	40.25
14	A"	1510	1471	11.37
15	A"	1072	1045	2.09
16	A"	819	798	2.60
17	A"	620	605	85.07
18	A"	184	179	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.457	0.000
C2	1.331	0.329	0.000
C3	-0.996	-0.700	0.000
H4	-0.439	1.467	0.000
H5	2.204	0.978	0.000
H6	-0.480	-1.666	0.000
H7	-1.646	-0.651	0.886
H8	-1.646	-0.651	-0.886

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.3369	1.5266	1.1012	2.2646	2.1763	2.1731	2.1731
C2	1.3369		2.5444	2.1037	1.0875	2.6945	3.2570	3.2570
C3	1.5266	2.5444		2.2373	3.6131	1.0951	1.0998	1.0998
H4	1.1012	2.1037	2.2373		2.6875	3.1330	2.5940	2.5940
H5	2.2646	1.0875	3.6131	2.6875		3.7673	4.2732	4.2732
H6	2.1763	2.6945	1.0951	3.1330	3.7673		1.7814	1.7814
H7	2.1731	3.2570	1.0998	2.5940	4.2732	1.7814		1.7716
H8	2.1731	3.2570	1.0998	2.5940	4.2732	1.7814	1.7716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	137.917	C1	C3	H6	111.159
C1	C3	H7	110.618	C1	C3	H8	110.618
C2	C1	C3	125.256	C2	C1	H4	118.957
C3	C1	H4	115.787	H6	C3	H7	108.508
H6	C3	H8	108.508	H7	C3	H8	107.310

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

using model chemistry: B3LYP/CEP-121G

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	0.034
2	C	-0.252
3	C	-0.534
4	H	0.141
5	H	0.130
6	H	0.169
7	H	0.156
8	H	0.156

	x	y	z	Total
	-0.608	0.536	0.000	0.811
CHELPG
AIM
ESP

	x	y	z
x	7.249	0.368	0.000
y	0.368	4.523	0.000
z	0.000	0.000	3.437

<r²>	45.385
(<r²>)^1/2	6.737

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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