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	hartrees
Energy at 0K	-116.388629
Energy at 298.15K	-116.392725
HF Energy	-116.388629
Nuclear repulsion energy	64.066042

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3427	3094	4.94
2	A'	3275	2957	38.36
3	A'	3244	2929	11.63
4	A'	3179	2871	35.57
5	A'	1663	1502	5.32
6	A'	1605	1449	2.61
7	A'	1580	1427	2.81
8	A'	1375	1242	1.85
9	A'	1235	1115	8.50
10	A'	1015	916	0.08
11	A'	907	819	10.79
12	A'	457	413	4.87
13	A"	3232	2918	37.37
14	A"	1643	1484	8.66
15	A"	1173	1059	0.57
16	A"	904	816	0.06
17	A"	646	584	58.36
18	A"	171	154	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.455	0.000
C2	1.330	0.298	0.000
C3	-0.995	-0.675	0.000
H4	-0.411	1.456	0.000
H5	2.170	0.960	0.000
H6	-0.499	-1.637	0.000
H7	-1.637	-0.626	0.874
H8	-1.637	-0.626	-0.874

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.3397	1.5055	1.0818	2.2283	2.1509	2.1474	2.1474
C2	1.3397		2.5203	2.0916	1.0697	2.6627	3.2281	3.2281
C3	1.5055	2.5203		2.2089	3.5624	1.0824	1.0857	1.0857
H4	1.0818	2.0916	2.2089		2.6290	3.0939	2.5686	2.5686
H5	2.2283	1.0697	3.5624	2.6290		3.7243	4.2158	4.2158
H6	2.1509	2.6627	1.0824	3.0939	3.7243		1.7553	1.7553
H7	2.1474	3.2281	1.0857	2.5686	4.2158	1.7553		1.7484
H8	2.1474	3.2281	1.0857	2.5686	4.2158	1.7553	1.7484

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	134.995	C1	C3	H6	111.387
C1	C3	H7	110.902	C1	C3	H8	110.902
C2	C1	C3	124.605	C2	C1	H4	119.110
C3	C1	H4	116.286	H6	C3	H7	108.117
H6	C3	H8	108.117	H7	C3	H8	107.259

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

using model chemistry: HF/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	-0.198
2	C	-0.162
3	C	-0.488
4	H	0.174
5	H	0.172
6	H	0.172
7	H	0.165
8	H	0.165

	x	y	z	Total
	-0.415	0.456	0.000	0.617
CHELPG
AIM
ESP

	x	y	z
x	5.777	0.306	0.000
y	0.306	3.708	0.000
z	0.000	0.000	2.602

<r²>	51.683
(<r²>)^1/2	7.189

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

using model chemistry: HF/6-31G

States and conformations

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