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	hartrees
Energy at 0K	-117.155073
Energy at 298.15K	-117.158943
HF Energy	-117.155073
Nuclear repulsion energy	63.872673

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3203	3148	1.25
2	A'	3084	3031	21.35
3	A'	2978	2927	28.74
4	A'	2968	2917	27.89
5	A'	1647	1619	4.92
6	A'	1459	1433	10.90
7	A'	1377	1353	1.10
8	A'	1242	1221	0.96
9	A'	1086	1067	6.15
10	A'	915	899	2.17
11	A'	780	766	18.61
12	A'	391	384	9.01
13	A"	3036	2984	21.83
14	A"	1460	1434	8.02
15	A"	1034	1016	2.70
16	A"	762	749	1.48
17	A"	589	579	77.08
18	A"	188	185	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.447	0.000
C2	1.317	0.341	0.000
C3	-0.983	-0.703	0.000
H4	-0.445	1.457	0.000
H5	2.174	1.009	0.000
H6	-0.464	-1.669	0.000
H7	-1.635	-0.655	0.886
H8	-1.635	-0.655	-0.886

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.3214	1.5124	1.1040	2.2456	2.1655	2.1610	2.1610
C2	1.3214		2.5260	2.0859	1.0865	2.6855	3.2390	3.2390
C3	1.5124	2.5260		2.2255	3.5913	1.0965	1.1007	1.1007
H4	1.1040	2.0859	2.2255		2.6573	3.1255	2.5801	2.5801
H5	2.2456	1.0865	3.5913	2.6573		3.7589	4.2498	4.2498
H6	2.1655	2.6855	1.0965	3.1255	3.7589		1.7845	1.7845
H7	2.1610	3.2390	1.1007	2.5801	4.2498	1.7845		1.7710
H8	2.1610	3.2390	1.1007	2.5801	4.2498	1.7845	1.7710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	136.062	C1	C3	H6	111.123
C1	C3	H7	110.733	C1	C3	H8	110.733
C2	C1	C3	125.510	C2	C1	H4	118.205
C3	C1	H4	116.285	H6	C3	H7	108.500
H6	C3	H8	108.500	H7	C3	H8	107.124

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

using model chemistry: B97D3/6-31+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	0.072
2	C	-0.275
3	C	-0.595
4	H	0.148
5	H	0.152
6	H	0.171
7	H	0.164
8	H	0.164

	x	y	z	Total
	-0.677	0.471	0.000	0.824
CHELPG
AIM
ESP

	x	y	z
x	7.565	0.408	0.000
y	0.408	4.915	0.000
z	0.000	0.000	4.267

<r²>	52.107
(<r²>)^1/2	7.219

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

using model chemistry: B97D3/6-31+G**

States and conformations

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