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	hartrees
Energy at 0K	-117.235619
Energy at 298.15K	-117.239565
HF Energy	-117.235619
Nuclear repulsion energy	64.089793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3258	3142	0.32
2	A'	3133	3020	17.53
3	A'	3034	2926	20.43
4	A'	3027	2919	23.82
5	A'	1687	1627	4.19
6	A'	1488	1435	11.49
7	A'	1410	1359	1.44
8	A'	1269	1224	1.02
9	A'	1111	1072	5.16
10	A'	933	900	2.03
11	A'	799	771	16.99
12	A'	408	393	8.94
13	A"	3086	2975	18.91
14	A"	1488	1435	8.62
15	A"	1062	1024	2.90
16	A"	804	775	2.26
17	A"	611	589	76.59
18	A"	192	185	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.444	0.000
C2	1.312	0.347	0.000
C3	-0.979	-0.704	0.000
H4	-0.443	1.450	0.000
H5	2.163	1.015	0.000
H6	-0.460	-1.666	0.000
H7	-1.628	-0.658	0.882
H8	-1.628	-0.658	-0.882

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.3152	1.5089	1.0991	2.2371	2.1598	2.1554	2.1554
C2	1.3152		2.5202	2.0724	1.0821	2.6819	3.2301	3.2301
C3	1.5089	2.5202		2.2198	3.5814	1.0928	1.0967	1.0967
H4	1.0991	2.0724	2.2198		2.6421	3.1161	2.5745	2.5745
H5	2.2371	1.0821	3.5814	2.6421		3.7510	4.2372	4.2372
H6	2.1598	2.6819	1.0928	3.1161	3.7510		1.7775	1.7775
H7	2.1554	3.2301	1.0967	2.5745	4.2372	1.7775		1.7647
H8	2.1554	3.2301	1.0967	2.5745	4.2372	1.7775	1.7647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	137.661	C1	C3	H6	111.228
C1	C3	H7	110.633	C1	C3	H8	110.633
C2	C1	C3	126.218	C2	C1	H4	117.998
C3	C1	H4	115.784	H6	C3	H7	108.547
H6	C3	H8	108.547	H7	C3	H8	107.127

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

using model chemistry: B3LYP/6-31+G**

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	0.059
2	C	-0.271
3	C	-0.557
4	H	0.143
5	H	0.149
6	H	0.163
7	H	0.157
8	H	0.157

	x	y	z	Total
	-0.661	0.498	0.000	0.828
CHELPG
AIM
ESP

	x	y	z
x	7.398	0.348	0.000
y	0.348	4.809	0.000
z	0.000	0.000	4.190

<r²>	51.948
(<r²>)^1/2	7.208

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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