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	hartrees
Energy at 0K	-115.765159
Energy at 298.15K	-115.769030
HF Energy	-115.765159
Nuclear repulsion energy	63.748715

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3536	3108	0.15
2	A'	3490	3068	7.62
3	A'	3389	2979	11.25
4	A'	3345	2940	0.94
5	A'	1822	1601	0.97
6	A'	1686	1482	3.84
7	A'	1577	1386	1.30
8	A'	1394	1226	0.25
9	A'	1223	1075	7.35
10	A'	1023	899	2.62
11	A'	895	787	5.24
12	A'	429	377	4.14
13	A"	3499	3076	0.48
14	A"	1683	1479	4.94
15	A"	1160	1020	0.16
16	A"	918	807	0.28
17	A"	654	575	25.69
18	A"	177	156	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.458	0.000
C2	1.314	0.342	0.000
C3	-0.975	-0.717	0.000
H4	-0.472	1.456	0.000
H5	2.129	1.076	0.000
H6	-0.440	-1.674	0.000
H7	-1.625	-0.679	0.887
H8	-1.625	-0.679	-0.887

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.3194	1.5271	1.1034	2.2168	2.1767	2.1730	2.1730
C2	1.3194		2.5224	2.1051	1.0969	2.6714	3.2354	3.2354
C3	1.5271	2.5224		2.2298	3.5849	1.0968	1.1004	1.1004
H4	1.1034	2.1051	2.2298		2.6287	3.1293	2.5834	2.5834
H5	2.2168	1.0969	3.5849	2.6287		3.7626	4.2379	4.2379
H6	2.1767	2.6714	1.0968	3.1293	3.7626		1.7837	1.7837
H7	2.1730	3.2354	1.1004	2.5834	4.2379	1.7837		1.7749
H8	2.1730	3.2354	1.1004	2.5834	4.2379	1.7837	1.7749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	132.903	C1	C3	H6	111.047
C1	C3	H7	110.537	C1	C3	H8	110.537
C2	C1	C3	124.626	C2	C1	H4	120.405
C3	C1	H4	114.969	H6	C3	H7	108.550
H6	C3	H8	108.550	H7	C3	H8	107.516

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

using model chemistry: mPW1PW91/STO-3G

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	-0.108
2	C	-0.076
3	C	-0.234
4	H	0.081
5	H	0.082
6	H	0.086
7	H	0.085
8	H	0.085

	x	y	z	Total
	-0.252	0.272	0.000	0.370
CHELPG
AIM
ESP

	x	y	z
x	3.657	0.386	0.000
y	0.386	2.073	0.000
z	0.000	0.000	1.212

<r²>	50.831
(<r²>)^1/2	7.130

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

using model chemistry: mPW1PW91/STO-3G

States and conformations

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