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	hartrees
Energy at 0K	-115.020693
Energy at 298.15K	-115.024541
HF Energy	-115.020693
Nuclear repulsion energy	63.473770

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3752	3063	0.65
2	A'	3709	3029	2.98
3	A'	3637	2970	3.75
4	A'	3557	2904	1.74
5	A'	1833	1497	1.88
6	A'	1731	1413	0.93
7	A'	1657	1353	3.52
8	A'	1388	1134	0.08
9	A'	1319	1077	3.98
10	A'	1071	874	0.91
11	A'	983	802	2.34
12	A'	451	369	1.23
13	A"	3723	3040	1.16
14	A"	1823	1488	2.14
15	A"	1224	999	0.24
16	A"	841	686	0.09
17	A"	608	497	9.82
18	A"	143	117	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.465	0.000
C2	1.347	0.286	0.000
C3	-1.005	-0.681	0.000
H4	-0.419	1.469	0.000
H5	2.154	1.008	0.000
H6	-0.500	-1.642	0.000
H7	-1.645	-0.630	0.878
H8	-1.645	-0.630	-0.878

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.3592	1.5241	1.0875	2.2213	2.1658	2.1630	2.1630
C2	1.3592		2.5430	2.1260	1.0827	2.6703	3.2506	3.2506
C3	1.5241	2.5430		2.2278	3.5819	1.0854	1.0881	1.0881
H4	1.0875	2.1260	2.2278		2.6140	3.1117	2.5847	2.5847
H5	2.2213	1.0827	3.5819	2.6140		3.7508	4.2297	4.2297
H6	2.1658	2.6703	1.0854	3.1117	3.7508		1.7621	1.7621
H7	2.1630	3.2506	1.0881	2.5847	4.2297	1.7621		1.7563
H8	2.1630	3.2506	1.0881	2.5847	4.2297	1.7621	1.7563

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	130.574	C1	C3	H6	111.071
C1	C3	H7	110.688	C1	C3	H8	110.688
C2	C1	C3	123.658	C2	C1	H4	120.255
C3	C1	H4	116.087	H6	C3	H7	108.330
H6	C3	H8	108.330	H7	C3	H8	107.618

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

using model chemistry: HF/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	-0.069
2	C	-0.050
3	C	-0.184
4	H	0.056
5	H	0.056
6	H	0.065
7	H	0.064
8	H	0.064

	x	y	z	Total
	-0.136	0.172	0.000	0.219
CHELPG
AIM
ESP

	x	y	z
x	3.117	0.283	0.000
y	0.283	1.974	0.000
z	0.000	0.000	1.161

<r²>	51.384
(<r²>)^1/2	7.168

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

using model chemistry: HF/STO-3G

States and conformations

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