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	hartrees
Energy at 0K	-117.047378
Energy at 298.15K	-117.051259
HF Energy	-117.047378
Nuclear repulsion energy	63.829718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3192	3139	2.69
2	A'	3084	3033	15.90
3	A'	2976	2927	23.33
4	A'	2955	2906	20.94
5	A'	1664	1636	2.14
6	A'	1465	1441	8.02
7	A'	1379	1356	1.11
8	A'	1243	1222	0.68
9	A'	1094	1075	7.92
10	A'	922	907	3.23
11	A'	785	772	17.14
12	A'	393	387	8.63
13	A"	3032	2982	20.21
14	A"	1465	1441	7.43
15	A"	1032	1015	0.38
16	A"	763	751	1.21
17	A"	591	582	57.22
18	A"	200	196	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.445	0.000
C2	1.317	0.342	0.000
C3	-0.981	-0.702	0.000
H4	-0.451	1.458	0.000
H5	2.172	1.019	0.000
H6	-0.460	-1.672	0.000
H7	-1.638	-0.658	0.888
H8	-1.638	-0.658	-0.888

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.3211	1.5093	1.1086	2.2468	2.1661	2.1655	2.1655
C2	1.3211		2.5239	2.0908	1.0909	2.6852	3.2438	3.2438
C3	1.5093	2.5239		2.2238	3.5923	1.1010	1.1056	1.1056
H4	1.1086	2.0908	2.2238		2.6597	3.1295	2.5835	2.5835
H5	2.2468	1.0909	3.5923	2.6597		3.7638	4.2569	4.2569
H6	2.1661	2.6852	1.1010	3.1295	3.7638		1.7903	1.7903
H7	2.1655	3.2438	1.1056	2.5835	4.2569	1.7903		1.7757
H8	2.1655	3.2438	1.1056	2.5835	4.2569	1.7903	1.7757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	137.139	C1	C3	H6	111.193
C1	C3	H7	110.868	C1	C3	H8	110.868
C2	C1	C3	126.051	C2	C1	H4	118.490
C3	C1	H4	115.458	H6	C3	H7	108.459
H6	C3	H8	108.459	H7	C3	H8	106.846

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

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.122
2	C	-0.198
3	C	-0.517
4	H	0.153
5	H	0.162
6	H	0.178
7	H	0.172
8	H	0.172

	x	y	z	Total
	-0.564	0.444	0.000	0.718
CHELPG
AIM
ESP

	x	y	z
x	6.587	0.562	0.000
y	0.562	4.212	0.000
z	0.000	0.000	2.884

<r²>	51.673
(<r²>)^1/2	7.188

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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