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	hartrees
Energy at 0K	-155.497443
Energy at 298.15K	-155.503716
HF Energy	-155.497443
Nuclear repulsion energy	108.352236

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	3159	11.97
2	A'	3092	3064	21.06
3	A'	3088	3060	16.17
4	A'	3066	3038	3.86
5	A'	3047	3020	9.76
6	A'	2945	2919	24.66
7	A'	1522	1508	6.60
8	A'	1502	1489	2.69
9	A'	1475	1462	14.45
10	A'	1408	1395	6.48
11	A'	1341	1329	0.88
12	A'	1276	1264	1.78
13	A'	1224	1213	0.71
14	A'	1125	1114	0.21
15	A'	1003	994	10.40
16	A'	874	866	5.49
17	A'	507	503	0.58
18	A'	286	284	0.18
19	A"	2985	2958	18.70
20	A"	1494	1480	9.45
21	A"	1027	1018	6.96
22	A"	971	962	25.12
23	A"	772	765	67.64
24	A"	719	713	0.03
25	A"	531	526	6.83
26	A"	214	212	2.07
27	A"	148	147	1.40

Atom	x (Å)	y (Å)	z (Å)
C1	1.374	-1.418	0.000
C2	0.153	-0.748	0.000
C3	0.000	0.639	0.000
C4	-1.332	1.338	0.000
H5	2.319	-0.866	0.000
H6	1.426	-2.509	0.000
H7	-0.765	-1.353	0.000
H8	0.900	1.268	0.000
H9	-2.162	0.611	0.000
H10	-1.444	1.991	0.889
H11	-1.444	1.991	-0.889

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3924	2.4738	3.8623	1.0943	1.0921	2.1396	2.7277	4.0769	4.5111	4.5111
C2	1.3924		1.3960	2.5609	2.1688	2.1727	1.0991	2.1503	2.6850	3.2931	3.2931
C3	2.4738	1.3960		1.5042	2.7644	3.4562	2.1339	1.0977	2.1627	2.1684	2.1684
C4	3.8623	2.5609	1.5042		4.2644	4.7336	2.7501	2.2328	1.1039	1.1089	1.1089
H5	1.0943	2.1688	2.7644	4.2644		1.8696	3.1217	2.5628	4.7182	4.8070	4.8070
H6	1.0921	2.1727	3.4562	4.7336	1.8696		2.4774	3.8136	4.7552	5.4108	5.4108
H7	2.1396	1.0991	2.1339	2.7501	3.1217	2.4774		3.1050	2.4103	3.5262	3.5262
H8	2.7277	2.1503	1.0977	2.2328	2.5628	3.8136	3.1050		3.1320	2.6084	2.6084
H9	4.0769	2.6850	2.1627	1.1039	4.7182	4.7552	2.4103	3.1320		1.7925	1.7925
H10	4.5111	3.2931	2.1684	1.1089	4.8070	5.4108	3.5262	2.6084	1.7925		1.7782
H11	4.5111	3.2931	2.1684	1.1089	4.8070	5.4108	3.5262	2.6084	1.7925	1.7782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.040	C1	C2	H7	117.885
C2	C1	H5	120.957	C2	C1	H6	121.505
C2	C3	C4	123.976	C2	C3	H8	118.660
C3	C2	H7	117.075	C3	C4	H9	111.110
C3	C4	H10	111.266	C3	C4	H11	111.266
C4	C3	H8	117.364	H5	C1	H6	117.538
H9	C4	H10	108.205	H9	C4	H11	108.205
H10	C4	H11	106.608

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

using model chemistry: PBEPBE/3-21G

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	-0.393
2	C	-0.213
3	C	-0.163
4	C	-0.652
5	H	0.192
6	H	0.196
7	H	0.191
8	H	0.190
9	H	0.212
10	H	0.220
11	H	0.220

	x	y	z	Total
	-0.345	0.394	0.000	0.523
CHELPG
AIM
ESP

	x	y	z
x	7.395	-2.209	0.000
y	-2.209	8.472	0.000
z	0.000	0.000	2.895

<r²>	104.573
(<r²>)^1/2	10.226

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

using model chemistry: PBEPBE/3-21G

States and conformations

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