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	hartrees
Energy at 0K	-117.055112
Energy at 298.15K	-117.058983
HF Energy	-117.055112
Nuclear repulsion energy	63.704668

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3180	3161	1.03
2	A'	3076	3058	12.03
3	A'	2965	2947	21.90
4	A'	2943	2926	17.87
5	A'	1657	1648	3.38
6	A'	1402	1394	9.24
7	A'	1331	1323	0.79
8	A'	1207	1200	1.02
9	A'	1076	1070	5.57
10	A'	912	907	5.32
11	A'	766	762	17.23
12	A'	389	386	9.04
13	A"	3028	3010	14.59
14	A"	1403	1394	6.91
15	A"	1006	1000	0.62
16	A"	758	753	1.27
17	A"	585	582	54.25
18	A"	201	199	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.443	0.000
C2	1.319	0.340	0.000
C3	-0.983	-0.700	0.000
H4	-0.445	1.465	0.000
H5	2.183	1.018	0.000
H6	-0.465	-1.678	0.000
H7	-1.645	-0.651	0.891
H8	-1.645	-0.651	-0.891

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.3233	1.5073	1.1148	2.2573	2.1707	2.1670	2.1670
C2	1.3233		2.5265	2.0921	1.0976	2.6936	3.2501	3.2501
C3	1.5073	2.5265		2.2308	3.6019	1.1064	1.1109	1.1109
H4	1.1148	2.0921	2.2308		2.6652	3.1426	2.5907	2.5907
H5	2.2573	1.0976	3.6019	2.6652		3.7784	4.2697	4.2697
H6	2.1707	2.6936	1.1064	3.1426	3.7784		1.7998	1.7998
H7	2.1670	3.2501	1.1109	2.5907	4.2697	1.7998		1.7818
H8	2.1670	3.2501	1.1109	2.5907	4.2697	1.7998	1.7818

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	137.431	C1	C3	H6	111.373
C1	C3	H7	110.807	C1	C3	H8	110.807
C2	C1	C3	126.268	C2	C1	H4	117.951
C3	C1	H4	115.781	H6	C3	H7	108.528
H6	C3	H8	108.528	H7	C3	H8	106.639

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.105
2	C	-0.074
3	C	-0.024
4	H	0.022
5	H	0.045
6	H	0.037
7	H	0.049
8	H	0.049

	x	y	z	Total
	-0.616	0.417	0.000	0.744
CHELPG
AIM
ESP

	x	y	z
x	6.996	0.615	0.000
y	0.615	4.639	0.000
z	0.000	0.000	3.180

<r²>	52.006
(<r²>)^1/2	7.212

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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