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	hartrees
Energy at 0K	-115.615470
Energy at 298.15K	-115.619246
HF Energy	-115.615470
Nuclear repulsion energy	63.278152

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3422	3126	0.43
2	A'	3371	3079	5.14
3	A'	3253	2972	9.16
4	A'	3234	2955	1.16
5	A'	1757	1605	0.89
6	A'	1631	1490	4.09
7	A'	1518	1387	1.16
8	A'	1347	1231	0.29
9	A'	1178	1076	7.76
10	A'	987	902	2.59
11	A'	858	784	5.58
12	A'	414	378	4.70
13	A"	3380	3088	0.95
14	A"	1629	1488	5.19
15	A"	1116	1020	0.24
16	A"	850	777	0.25
17	A"	624	570	27.90
18	A"	176	161	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.460	0.000
C2	1.324	0.345	0.000
C3	-0.982	-0.722	0.000
H4	-0.481	1.465	0.000
H5	2.144	1.088	0.000
H6	-0.443	-1.686	0.000
H7	-1.637	-0.683	0.894
H8	-1.637	-0.683	-0.894

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.3294	1.5365	1.1139	2.2345	2.1914	2.1878	2.1878
C2	1.3294		2.5416	2.1240	1.1061	2.6929	3.2603	3.2603
C3	1.5365	2.5416		2.2431	3.6125	1.1051	1.1092	1.1092
H4	1.1139	2.1240	2.2431		2.6522	3.1512	2.5979	2.5979
H5	2.2345	1.1061	3.6125	2.6522		3.7934	4.2705	4.2705
H6	2.1914	2.6929	1.1051	3.1512	3.7934		1.7981	1.7981
H7	2.1878	3.2603	1.1092	2.5979	4.2705	1.7981		1.7883
H8	2.1878	3.2603	1.1092	2.5979	4.2705	1.7981	1.7883

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	132.916	C1	C3	H6	111.055
C1	C3	H7	110.527	C1	C3	H8	110.527
C2	C1	C3	124.798	C2	C1	H4	120.509
C3	C1	H4	114.693	H6	C3	H7	108.595
H6	C3	H8	108.595	H7	C3	H8	107.438

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

using model chemistry: PBEPBE/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	-0.110
2	C	-0.080
3	C	-0.235
4	H	0.082
5	H	0.082
6	H	0.088
7	H	0.086
8	H	0.086

	x	y	z	Total
	-0.311	0.277	0.000	0.416
CHELPG
AIM
ESP

	x	y	z
x	3.745	0.421	0.000
y	0.421	2.141	0.000
z	0.000	0.000	1.237

<r²>	51.394
(<r²>)^1/2	7.169

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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