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	hartrees
Energy at 0K	-156.418739
Energy at 298.15K	-156.425056
HF Energy	-156.418739
Nuclear repulsion energy	109.341958

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3262	3130	10.97
2	A'	3162	3034	22.18
3	A'	3158	3030	18.69
4	A'	3140	3012	7.37
5	A'	3122	2996	12.75
6	A'	3021	2898	30.80
7	A'	1536	1473	3.75
8	A'	1508	1447	7.63
9	A'	1471	1411	16.93
10	A'	1405	1348	2.02
11	A'	1338	1284	0.38
12	A'	1287	1234	2.18
13	A'	1213	1164	0.56
14	A'	1152	1105	0.42
15	A'	988	948	5.98
16	A'	889	853	5.66
17	A'	506	485	0.71
18	A'	285	273	0.18
19	A"	3068	2944	20.56
20	A"	1468	1408	8.54
21	A"	1023	981	4.89
22	A"	990	950	24.80
23	A"	788	756	53.85
24	A"	738	708	0.18
25	A"	544	522	6.40
26	A"	219	210	1.91
27	A"	149	143	0.97

Atom	x (Å)	y (Å)	z (Å)
C1	1.352	-1.416	0.000
C2	0.146	-0.744	0.000
C3	0.000	0.631	0.000
C4	-1.308	1.339	0.000
H5	2.293	-0.876	0.000
H6	1.396	-2.498	0.000
H7	-0.766	-1.341	0.000
H8	0.901	1.243	0.000
H9	-2.145	0.636	0.000
H10	-1.412	1.989	0.878
H11	-1.412	1.989	-0.878

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3802	2.4534	3.8292	1.0854	1.0831	2.1195	2.6971	4.0550	4.4730	4.4730
C2	1.3802		1.3831	2.5402	2.1509	2.1534	1.0904	2.1255	2.6753	3.2667	3.2667
C3	2.4534	1.3831		1.4868	2.7440	3.4265	2.1158	1.0890	2.1452	2.1468	2.1468
C4	3.8292	2.5402	1.4868		4.2273	4.6936	2.7340	2.2105	1.0931	1.0974	1.0974
H5	1.0854	2.1509	2.7440	4.2273		1.8545	3.0947	2.5352	4.6890	4.7653	4.7653
H6	1.0831	2.1534	3.4265	4.6936	1.8545		2.4519	3.7738	4.7289	5.3658	5.3658
H7	2.1195	1.0904	2.1158	2.7340	3.0947	2.4519		3.0750	2.4108	3.5041	3.5041
H8	2.6971	2.1255	1.0890	2.2105	2.5352	3.7738	3.0750		3.1058	2.5840	2.5840
H9	4.0550	2.6753	2.1452	1.0931	4.6890	4.7289	2.4108	3.1058		1.7715	1.7715
H10	4.4730	3.2667	2.1468	1.0974	4.7653	5.3658	3.5041	2.5840	1.7715		1.7553
H11	4.4730	3.2667	2.1468	1.0974	4.7653	5.3658	3.5041	2.5840	1.7715	1.7553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.208	C1	C2	H7	117.680
C2	C1	H5	121.002	C2	C1	H6	121.433
C2	C3	C4	124.498	C2	C3	H8	118.106
C3	C2	H7	117.112	C3	C4	H9	111.596
C3	C4	H10	111.461	C3	C4	H11	111.461
C4	C3	H8	117.396	H5	C1	H6	117.565
H9	C4	H10	107.934	H9	C4	H11	107.934
H10	C4	H11	106.209

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

using model chemistry: PBE1PBE/6-311G**

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	-0.226
2	C	-0.137
3	C	-0.157
4	C	-0.324
5	H	0.116
6	H	0.123
7	H	0.103
8	H	0.109
9	H	0.123
10	H	0.135
11	H	0.135

	x	y	z	Total
	-0.333	0.393	0.000	0.516
CHELPG
AIM
ESP

	x	y	z
x	8.000	-2.234	0.000
y	-2.234	9.100	0.000
z	0.000	0.000	4.144

<r²>	103.264
(<r²>)^1/2	10.162

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

using model chemistry: PBE1PBE/6-311G**

States and conformations

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