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	hartrees
Energy at 0K	-155.526424
Energy at 298.15K	-155.532845
HF Energy	-155.526424
Nuclear repulsion energy	109.201060

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3385	3066	17.59
2	A'	3294	2983	45.06
3	A'	3293	2981	5.96
4	A'	3282	2972	6.42
5	A'	3234	2928	23.57
6	A'	3149	2851	40.31
7	A'	1624	1471	2.16
8	A'	1619	1466	4.18
9	A'	1588	1438	6.19
10	A'	1537	1391	1.48
11	A'	1438	1302	1.07
12	A'	1338	1212	1.37
13	A'	1243	1125	0.18
14	A'	1192	1079	0.14
15	A'	1059	959	1.56
16	A'	920	833	2.34
17	A'	527	478	0.48
18	A'	303	274	0.14
19	A"	3194	2892	36.82
20	A"	1597	1446	3.82
21	A"	1106	1002	0.07
22	A"	1023	927	21.63
23	A"	781	708	41.37
24	A"	751	680	0.32
25	A"	557	505	4.01
26	A"	222	201	1.24
27	A"	144	130	0.41

Atom	x (Å)	y (Å)	z (Å)
C1	1.365	-1.414	0.000
C2	0.147	-0.748	0.000
C3	0.000	0.631	0.000
C4	-1.321	1.341	0.000
H5	2.296	-0.873	0.000
H6	1.415	-2.487	0.000
H7	-0.751	-1.347	0.000
H8	0.889	1.243	0.000
H9	-2.148	0.639	0.000
H10	-1.424	1.981	0.874
H11	-1.424	1.981	-0.874

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3880	2.4588	3.8475	1.0759	1.0742	2.1170	2.6989	4.0686	4.4797	4.4797
C2	1.3880		1.3874	2.5534	2.1521	2.1519	1.0792	2.1247	2.6815	3.2682	3.2682
C3	2.4588	1.3874		1.4995	2.7448	3.4242	2.1160	1.0787	2.1480	2.1480	2.1480
C4	3.8475	2.5534	1.4995		4.2406	4.7051	2.7478	2.2117	1.0852	1.0882	1.0882
H5	1.0759	2.1521	2.7448	4.2406		1.8377	3.0830	2.5414	4.6938	4.7696	4.7696
H6	1.0742	2.1519	3.4242	4.7051	1.8377		2.4477	3.7665	4.7397	5.3653	5.3653
H7	2.1170	1.0792	2.1160	2.7478	3.0830	2.4477		3.0651	2.4278	3.5060	3.5060
H8	2.6989	2.1247	1.0787	2.2117	2.5414	3.7665	3.0651		3.0961	2.5804	2.5804
H9	4.0686	2.6815	2.1480	1.0852	4.6938	4.7397	2.4278	3.0961		1.7577	1.7577
H10	4.4797	3.2682	2.1480	1.0882	4.7696	5.3653	3.5060	2.5804	1.7577		1.7484
H11	4.4797	3.2682	2.1480	1.0882	4.7696	5.3653	3.5060	2.5804	1.7577	1.7484

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.733	C1	C2	H7	117.653
C2	C1	H5	121.214	C2	C1	H6	121.329
C2	C3	C4	124.332	C2	C3	H8	118.450
C3	C2	H7	117.614	C3	C4	H9	111.410
C3	C4	H10	111.221	C3	C4	H11	111.221
C4	C3	H8	117.219	H5	C1	H6	117.458
H9	C4	H10	107.946	H9	C4	H11	107.946
H10	C4	H11	106.901

All results from a given calculation for CH₃CHCHCH₂ (methylallyl radical)

using model chemistry: HF/6-31G(2df,p)

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	-0.349
2	C	-0.076
3	C	-0.113
4	C	-0.433
5	H	0.143
6	H	0.148
7	H	0.129
8	H	0.129
9	H	0.139
10	H	0.141
11	H	0.141

	x	y	z	Total
	-0.180	0.212	0.000	0.278
CHELPG
AIM
ESP

	x	y	z
x	6.901	-1.450	0.000
y	-1.450	7.670	0.000
z	0.000	0.000	3.798

<r²>	103.671
(<r²>)^1/2	10.182

All results from a given calculation for CH3CHCHCH2 (methylallyl radical)

using model chemistry: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃CHCHCH₂ (methylallyl radical)