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	hartrees
Energy at 0K	-116.501074
Energy at 298.15K	-116.505005
HF Energy	-116.501074
Nuclear repulsion energy	64.126963

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3216	3151	0.44
2	A'	3102	3039	10.89
3	A'	2979	2919	18.10
4	A'	2947	2887	17.42
5	A'	1697	1663	1.07
6	A'	1463	1433	14.11
7	A'	1387	1359	9.16
8	A'	1251	1226	2.25
9	A'	1106	1083	9.29
10	A'	950	931	6.23
11	A'	760	745	22.05
12	A'	404	396	10.99
13	A"	3051	2989	14.64
14	A"	1466	1436	14.78
15	A"	1047	1026	0.00
16	A"	807	790	0.45
17	A"	609	597	78.99
18	A"	199	195	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.443	0.000
C2	1.310	0.329	0.000
C3	-0.979	-0.686	0.000
H4	-0.452	1.458	0.000
H5	2.196	0.967	0.000
H6	-0.460	-1.658	0.000
H7	-1.637	-0.642	0.888
H8	-1.637	-0.642	-0.888

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.3153	1.4939	1.1109	2.2573	2.1502	2.1551	2.1551
C2	1.3153		2.5040	2.0929	1.0910	2.6611	3.2275	3.2275
C3	1.4939	2.5040		2.2070	3.5787	1.1016	1.1061	1.1061
H4	1.1109	2.0929	2.2070		2.6929	3.1151	2.5691	2.5691
H5	2.2573	1.0910	3.5787	2.6929		3.7337	4.2501	4.2501
H6	2.1502	2.6611	1.1016	3.1151	3.7337		1.7899	1.7899
H7	2.1551	3.2275	1.1061	2.5691	4.2501	1.7899		1.7763
H8	2.1551	3.2275	1.1061	2.5691	4.2501	1.7899	1.7763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	139.264	C1	C3	H6	110.980
C1	C3	H7	111.094	C1	C3	H8	111.094
C2	C1	C3	125.970	C2	C1	H4	118.985
C3	C1	H4	115.045	H6	C3	H7	108.346
H6	C3	H8	108.346	H7	C3	H8	106.827

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

using model chemistry: LSDA/6-31G

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	-0.162
2	C	-0.167
3	C	-0.545
4	H	0.165
5	H	0.159
6	H	0.186
7	H	0.182
8	H	0.182

	x	y	z	Total
	-0.618	0.506	0.000	0.799
CHELPG
AIM
ESP

	x	y	z
x	6.591	0.458	0.000
y	0.458	4.115	0.000
z	0.000	0.000	2.775

<r²>	51.257
(<r²>)^1/2	7.159

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

using model chemistry: LSDA/6-31G

States and conformations

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