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	hartrees
Energy at 0K	-117.083115
Energy at 298.15K	-117.087074
HF Energy	-117.083115
Nuclear repulsion energy	64.164593

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3272	3146	0.23
2	A'	3161	3040	13.20
3	A'	3062	2945	10.76
4	A'	3048	2931	23.36
5	A'	1708	1642	4.91
6	A'	1450	1395	11.41
7	A'	1376	1323	2.34
8	A'	1258	1210	1.20
9	A'	1116	1073	3.83
10	A'	940	904	4.65
11	A'	800	769	15.13
12	A'	406	391	8.90
13	A"	3117	2998	13.52
14	A"	1450	1394	7.73
15	A"	1044	1004	2.88
16	A"	810	779	1.63
17	A"	610	586	63.69
18	A"	193	186	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.440	0.000
C2	1.311	0.337	0.000
C3	-0.979	-0.696	0.000
H4	-0.431	1.455	0.000
H5	2.164	1.011	0.000
H6	-0.464	-1.663	0.000
H7	-1.631	-0.644	0.885
H8	-1.631	-0.644	-0.885

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.3153	1.4992	1.1027	2.2382	2.1533	2.1488	2.1488
C2	1.3153		2.5121	2.0705	1.0874	2.6735	3.2250	3.2250
C3	1.4992	2.5121		2.2189	3.5766	1.0962	1.1001	1.1001
H4	1.1027	2.0705	2.2189		2.6331	3.1179	2.5741	2.5741
H5	2.2382	1.0874	3.5766	2.6331		3.7491	4.2338	4.2338
H6	2.1533	2.6735	1.0962	3.1179	3.7491		1.7843	1.7843
H7	2.1488	3.2250	1.1001	2.5741	4.2338	1.7843		1.7691
H8	2.1488	3.2250	1.1001	2.5741	4.2338	1.7843	1.7691

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	137.150	C1	C3	H6	111.177
C1	C3	H7	110.582	C1	C3	H8	110.582
C2	C1	C3	126.266	C2	C1	H4	117.533
C3	C1	H4	116.201	H6	C3	H7	108.666
H6	C3	H8	108.666	H7	C3	H8	107.044

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

using model chemistry: PBE1PBE/aug-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	0.984
2	C	-0.178
3	C	0.329
4	H	-0.433
5	H	-0.460
6	H	-0.144
7	H	-0.049
8	H	-0.049

	x	y	z	Total
	-0.653	0.442	0.000	0.788
CHELPG
AIM
ESP

	x	y	z
x	7.601	0.485	0.000
y	0.485	5.462	0.000
z	0.000	0.000	4.694

<r²>	51.662
(<r²>)^1/2	7.188

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

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