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	hartrees
Energy at 0K	-117.086159
Energy at 298.15K	-117.090129
HF Energy	-117.086159
Nuclear repulsion energy	64.135641

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3271	3147	0.86
2	A'	3165	3045	11.99
3	A'	3059	2943	10.77
4	A'	3049	2933	25.82
5	A'	1717	1651	3.20
6	A'	1452	1397	10.07
7	A'	1382	1330	1.19
8	A'	1253	1206	1.32
9	A'	1118	1075	5.49
10	A'	942	906	5.37
11	A'	801	771	16.27
12	A'	404	388	8.44
13	A"	3120	3002	14.68
14	A"	1452	1397	7.69
15	A"	1046	1006	0.88
16	A"	815	784	1.96
17	A"	612	589	56.90
18	A"	204	197	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.442	0.000
C2	1.311	0.333	0.000
C3	-0.978	-0.693	0.000
H4	-0.433	1.459	0.000
H5	2.167	1.006	0.000
H6	-0.463	-1.664	0.000
H7	-1.633	-0.645	0.885
H8	-1.633	-0.645	-0.885

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.3153	1.4988	1.1048	2.2395	2.1563	2.1524	2.1524
C2	1.3153		2.5083	2.0758	1.0896	2.6707	3.2259	3.2259
C3	1.4988	2.5083		2.2198	3.5752	1.0985	1.1025	1.1025
H4	1.1048	2.0758	2.2198		2.6397	3.1224	2.5783	2.5783
H5	2.2395	1.0896	3.5752	2.6397		3.7481	4.2372	4.2372
H6	2.1563	2.6707	1.0985	3.1224	3.7481		1.7864	1.7864
H7	2.1524	3.2259	1.1025	2.5783	4.2372	1.7864		1.7706
H8	2.1524	3.2259	1.1025	2.5783	4.2372	1.7864	1.7706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	137.048	C1	C3	H6	111.311
C1	C3	H7	110.759	C1	C3	H8	110.759
C2	C1	C3	125.961	C2	C1	H4	117.867
C3	C1	H4	116.172	H6	C3	H7	108.511
H6	C3	H8	108.511	H7	C3	H8	106.843

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

using model chemistry: HSEh1PBE/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	-0.132
2	C	-0.085
3	C	-0.048
4	H	0.038
5	H	0.062
6	H	0.048
7	H	0.059
8	H	0.059

	x	y	z	Total
	-0.574	0.435	0.000	0.721
CHELPG
AIM
ESP

	x	y	z
x	6.762	0.542	0.000
y	0.542	4.429	0.000
z	0.000	0.000	3.118

<r²>	51.389
(<r²>)^1/2	7.169

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

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

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