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	hartrees
Energy at 0K	-117.055113
Energy at 298.15K	-117.058983
HF Energy	-117.055113
Nuclear repulsion energy	63.704080

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3179	3160	1.00
2	A'	3076	3059	12.04
3	A'	2964	2947	21.84
4	A'	2943	2926	18.04
5	A'	1658	1648	3.40
6	A'	1402	1394	9.23
7	A'	1331	1323	0.79
8	A'	1208	1201	1.01
9	A'	1076	1069	5.55
10	A'	912	907	5.30
11	A'	765	760	17.34
12	A'	388	386	9.10
13	A"	3027	3010	14.57
14	A"	1402	1394	6.94
15	A"	1006	1000	0.63
16	A"	758	753	1.19
17	A"	585	582	54.30
18	A"	201	199	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.442	0.000
C2	1.319	0.341	0.000
C3	-0.983	-0.700	0.000
H4	-0.445	1.464	0.000
H5	2.183	1.018	0.000
H6	-0.465	-1.678	0.000
H7	-1.645	-0.651	0.891
H8	-1.645	-0.651	-0.891

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.3232	1.5072	1.1150	2.2577	2.1709	2.1667	2.1667
C2	1.3232		2.5270	2.0919	1.0975	2.6950	3.2504	3.2504
C3	1.5072	2.5270		2.2304	3.6024	1.1064	1.1109	1.1109
H4	1.1150	2.0919	2.2304		2.6658	3.1426	2.5899	2.5899
H5	2.2577	1.0975	3.6024	2.6658		3.7797	4.2700	4.2700
H6	2.1709	2.6950	1.1064	3.1426	3.7797		1.7999	1.7999
H7	2.1667	3.2504	1.1109	2.5899	4.2700	1.7999		1.7818
H8	2.1667	3.2504	1.1109	2.5899	4.2700	1.7999	1.7818

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	137.502	C1	C3	H6	111.397
C1	C3	H7	110.795	C1	C3	H8	110.795
C2	C1	C3	126.327	C2	C1	H4	117.928
C3	C1	H4	115.745	H6	C3	H7	108.531
H6	C3	H8	108.531	H7	C3	H8	106.633

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

using model chemistry: PBEPBEultrafine/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	-0.105
2	C	-0.074
3	C	-0.024
4	H	0.022
5	H	0.045
6	H	0.037
7	H	0.049
8	H	0.049

	x	y	z	Total
	-0.616	0.416	0.000	0.744
CHELPG
AIM
ESP

	x	y	z
x	6.996	0.616	0.000
y	0.616	4.639	0.000
z	0.000	0.000	3.179

<r²>	52.012
(<r²>)^1/2	7.212

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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