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	hartrees
Energy at 0K	-116.475755
Energy at 298.15K	-116.479871
HF Energy	-116.475755
Nuclear repulsion energy	64.448616

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3380	3064	1.36
2	A'	3246	2942	33.98
3	A'	3214	2913	9.09
4	A'	3157	2862	34.32
5	A'	1647	1492	2.94
6	A'	1586	1438	6.37
7	A'	1533	1389	1.62
8	A'	1345	1219	2.06
9	A'	1211	1098	5.04
10	A'	987	894	0.03
11	A'	900	815	12.15
12	A'	443	402	5.91
13	A"	3201	2902	31.24
14	A"	1599	1450	5.83
15	A"	1146	1039	3.53
16	A"	910	824	1.29
17	A"	649	589	54.51
18	A"	195	177	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.450	0.000
C2	1.313	0.315	0.000
C3	-0.981	-0.687	0.000
H4	-0.413	1.449	0.000
H5	2.135	1.000	0.000
H6	-0.473	-1.642	0.000
H7	-1.622	-0.639	0.874
H8	-1.622	-0.639	-0.874

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.3202	1.5019	1.0810	2.2043	2.1453	2.1401	2.1401
C2	1.3202		2.5032	2.0655	1.0697	2.6499	3.2073	3.2073
C3	1.5019	2.5032		2.2107	3.5429	1.0813	1.0847	1.0847
H4	1.0810	2.0655	2.2107		2.5867	3.0921	2.5665	2.5665
H5	2.2043	1.0697	3.5429	2.5867		3.7127	4.1905	4.1905
H6	2.1453	2.6499	1.0813	3.0921	3.7127		1.7572	1.7572
H7	2.1401	3.2073	1.0847	2.5665	4.1905	1.7572		1.7474
H8	2.1401	3.2073	1.0847	2.5665	4.1905	1.7572	1.7474

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	134.268	C1	C3	H6	111.258
C1	C3	H7	110.629	C1	C3	H8	110.629
C2	C1	C3	124.876	C2	C1	H4	118.339
C3	C1	H4	116.784	H6	C3	H7	108.440
H6	C3	H8	108.440	H7	C3	H8	107.319

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

using model chemistry: HF/Def2TZVPP

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	-0.082
2	C	-0.144
3	C	-0.121
4	H	0.065
5	H	0.095
6	H	0.070
7	H	0.059
8	H	0.059

	x	y	z	Total
	-0.526	0.440	0.000	0.685
CHELPG
AIM
ESP

	x	y	z
x	6.708	0.392	0.000
y	0.392	4.604	0.000
z	0.000	0.000	3.990

<r²>	51.314
(<r²>)^1/2	7.163

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

using model chemistry: HF/Def2TZVPP

States and conformations

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