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	hartrees
Energy at 0K	-117.097145
Energy at 298.15K	-117.101012
HF Energy	-117.097145
Nuclear repulsion energy	64.108822

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3183	3144	0.33
2	A'	3064	3027	13.08
3	A'	2964	2928	20.92
4	A'	2935	2900	15.44
5	A'	1646	1626	3.90
6	A'	1430	1413	11.09
7	A'	1348	1332	2.15
8	A'	1223	1208	1.09
9	A'	1074	1061	4.94
10	A'	911	900	3.72
11	A'	759	750	18.24
12	A'	391	387	9.58
13	A"	3017	2981	13.47
14	A"	1430	1413	7.40
15	A"	1020	1007	1.86
16	A"	773	764	1.34
17	A"	589	581	63.52
18	A"	191	189	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.446	0.000
C2	1.310	0.334	0.000
C3	-0.978	-0.698	0.000
H4	-0.431	1.459	0.000
H5	2.159	1.016	0.000
H6	-0.457	-1.662	0.000
H7	-1.631	-0.653	0.884
H8	-1.631	-0.653	-0.884

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.3153	1.5056	1.1008	2.2326	2.1573	2.1564	2.1564
C2	1.3153		2.5108	2.0737	1.0884	2.6661	3.2262	3.2262
C3	1.5056	2.5108		2.2253	3.5748	1.0960	1.1001	1.1001
H4	1.1008	2.0737	2.2253		2.6277	3.1211	2.5846	2.5846
H5	2.2326	1.0884	3.5748	2.6277		3.7435	4.2342	4.2342
H6	2.1573	2.6661	1.0960	3.1211	3.7435		1.7832	1.7832
H7	2.1564	3.2262	1.1001	2.5846	4.2342	1.7832		1.7689
H8	2.1564	3.2262	1.1001	2.5846	4.2342	1.7832	1.7689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	136.294	C1	C3	H6	111.057
C1	C3	H7	110.740	C1	C3	H8	110.740
C2	C1	C3	125.634	C2	C1	H4	117.976
C3	C1	H4	116.390	H6	C3	H7	108.580
H6	C3	H8	108.580	H7	C3	H8	107.018

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.097
2	C	-0.193
3	C	-0.187
4	H	0.087
5	H	0.126
6	H	0.088
7	H	0.088
8	H	0.088

	x	y	z	Total
	-0.674	0.436	0.000	0.802
CHELPG
AIM
ESP

	x	y	z
x	7.619	0.556	0.000
y	0.556	5.257	0.000
z	0.000	0.000	4.238

<r²>	51.807
(<r²>)^1/2	7.198

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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