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	hartrees
Energy at 0K	-117.095256
Energy at 298.15K	-117.099130
HF Energy	-117.095256
Nuclear repulsion energy	64.110789

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3141	0.16
2	A'	3058	3024	12.34
3	A'	2960	2927	21.66
4	A'	2929	2896	15.47
5	A'	1643	1625	4.90
6	A'	1428	1412	11.55
7	A'	1345	1330	2.13
8	A'	1221	1207	1.06
9	A'	1072	1060	4.34
10	A'	909	899	3.57
11	A'	756	747	18.08
12	A'	390	386	9.72
13	A"	3011	2978	12.46
14	A"	1428	1412	7.39
15	A"	1019	1008	2.27
16	A"	772	764	1.11
17	A"	589	582	62.70
18	A"	191	189	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.440	0.000
C2	1.309	0.350	0.000
C3	-0.976	-0.704	0.000
H4	-0.448	1.451	0.000
H5	2.169	1.014	0.000
H6	-0.457	-1.670	0.000
H7	-1.630	-0.656	0.884
H8	-1.630	-0.656	-0.884

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.3120	1.5042	1.1051	2.2434	2.1589	2.1543	2.1543
C2	1.3120		2.5168	2.0727	1.0860	2.6831	3.2300	3.2300
C3	1.5042	2.5168		2.2187	3.5836	1.0965	1.1007	1.1007
H4	1.1051	2.0727	2.2187		2.6527	3.1205	2.5726	2.5726
H5	2.2434	1.0860	3.5836	2.6527		3.7543	4.2429	4.2429
H6	2.1589	2.6831	1.0965	3.1205	3.7543		1.7849	1.7849
H7	2.1543	3.2300	1.1007	2.5726	4.2429	1.7849		1.7681
H8	2.1543	3.2300	1.1007	2.5726	4.2429	1.7849	1.7681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	138.431	C1	C3	H6	111.259
C1	C3	H7	110.631	C1	C3	H8	110.631
C2	C1	C3	126.541	C2	C1	H4	117.818
C3	C1	H4	115.641	H6	C3	H7	108.660
H6	C3	H8	108.660	H7	C3	H8	106.866

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

using model chemistry: PBEPBEultrafine/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	0.010
2	C	-0.765
3	C	-0.550
4	H	0.257
5	H	0.434
6	H	0.205
7	H	0.205
8	H	0.205

	x	y	z	Total
	-0.693	0.425	0.000	0.813
CHELPG
AIM
ESP

	x	y	z
x	7.965	0.524	0.000
y	0.524	5.842	0.000
z	0.000	0.000	4.881

<r²>	51.898
(<r²>)^1/2	7.204

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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