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	hartrees
Energy at 0K	-117.189442
Energy at 298.15K	-117.193322
HF Energy	-117.189442
Nuclear repulsion energy	64.183573

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3192	3144	0.48
2	A'	3069	3022	18.66
3	A'	2972	2927	27.81
4	A'	2951	2906	20.48
5	A'	1642	1617	5.00
6	A'	1452	1430	9.94
7	A'	1370	1349	1.22
8	A'	1243	1224	1.31
9	A'	1080	1064	5.81
10	A'	912	898	2.01
11	A'	765	753	18.97
12	A'	390	384	8.79
13	A"	3022	2975	18.84
14	A"	1453	1431	6.20
15	A"	1036	1020	2.62
16	A"	774	762	1.08
17	A"	590	581	62.45
18	A"	186	183	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.444	0.000
C2	1.307	0.348	0.000
C3	-0.975	-0.705	0.000
H4	-0.451	1.448	0.000
H5	2.165	1.008	0.000
H6	-0.456	-1.666	0.000
H7	-1.625	-0.658	0.882
H8	-1.625	-0.658	-0.882

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.3107	1.5073	1.1003	2.2373	2.1590	2.1528	2.1528
C2	1.3107		2.5136	2.0738	1.0821	2.6767	3.2234	3.2234
C3	1.5073	2.5136		2.2159	3.5770	1.0924	1.0967	1.0967
H4	1.1003	2.0738	2.2159		2.6531	3.1140	2.5674	2.5674
H5	2.2373	1.0821	3.5770	2.6531		3.7439	4.2333	4.2333
H6	2.1590	2.6767	1.0924	3.1140	3.7439		1.7784	1.7784
H7	2.1528	3.2234	1.0967	2.5674	4.2333	1.7784		1.7637
H8	2.1528	3.2234	1.0967	2.5674	4.2333	1.7784	1.7637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	138.259	C1	C3	H6	111.292
C1	C3	H7	110.534	C1	C3	H8	110.534
C2	C1	C3	126.105	C2	C1	H4	118.404
C3	C1	H4	115.491	H6	C3	H7	108.658
H6	C3	H8	108.658	H7	C3	H8	107.038

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

using model chemistry: B97D3/aug-cc-pVTZ

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	0.164
2	C	-0.838
3	C	-0.385
4	H	0.190
5	H	0.396
6	H	0.156
7	H	0.158
8	H	0.158

	x	y	z	Total
	-0.654	0.395	0.000	0.764
CHELPG
AIM
ESP

	x	y	z
x	7.847	0.543	0.000
y	0.543	5.709	0.000
z	0.000	0.000	4.858

<r²>	51.727
(<r²>)^1/2	7.192

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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