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	hartrees
Energy at 0K	-156.580636
Energy at 298.15K	-156.586937
HF Energy	-156.580636
Nuclear repulsion energy	108.885414

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3259	3130	16.07
2	A'	3168	3042	13.53
3	A'	3156	3030	34.19
4	A'	3136	3012	10.24
5	A'	3111	2988	15.48
6	A'	3015	2895	36.84
7	A'	1548	1486	2.27
8	A'	1536	1475	4.48
9	A'	1501	1441	12.73
10	A'	1440	1383	0.91
11	A'	1358	1304	1.30
12	A'	1296	1245	1.75
13	A'	1223	1174	0.58
14	A'	1150	1104	0.06
15	A'	1003	963	4.80
16	A'	891	855	5.04
17	A'	506	486	0.70
18	A'	287	276	0.13
19	A"	3052	2931	27.67
20	A"	1504	1444	5.48
21	A"	1038	997	1.97
22	A"	1001	961	16.46
23	A"	777	746	46.75
24	A"	736	706	0.86
25	A"	547	525	4.36
26	A"	219	210	1.18
27	A"	154	148	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	1.359	-1.423	0.000
C2	0.149	-0.748	0.000
C3	0.000	0.633	0.000
C4	-1.315	1.347	0.000
H5	2.304	-0.886	0.000
H6	1.404	-2.507	0.000
H7	-0.764	-1.347	0.000
H8	0.900	1.248	0.000
H9	-2.155	0.643	0.000
H10	-1.421	1.998	0.880
H11	-1.421	1.998	-0.880

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3859	2.4645	3.8499	1.0869	1.0849	2.1244	2.7107	4.0767	4.4957	4.4957
C2	1.3859		1.3886	2.5552	2.1592	2.1612	1.0917	2.1328	2.6913	3.2834	3.2834
C3	2.4645	1.3886		1.4964	2.7590	3.4395	2.1217	1.0903	2.1553	2.1585	2.1585
C4	3.8499	2.5552	1.4964		4.2518	4.7164	2.7489	2.2173	1.0956	1.1000	1.1000
H5	1.0869	2.1592	2.7590	4.2518		1.8542	3.1021	2.5543	4.7136	4.7924	4.7924
H6	1.0849	2.1612	3.4395	4.7164	1.8542		2.4592	3.7891	4.7532	5.3904	5.3904
H7	2.1244	1.0917	2.1217	2.7489	3.1021	2.4592		3.0826	2.4278	3.5206	3.5206
H8	2.7107	2.1328	1.0903	2.2173	2.5543	3.7891	3.0826		3.1145	2.5932	2.5932
H9	4.0767	2.6913	2.1553	1.0956	4.7136	4.7532	2.4278	3.1145		1.7745	1.7745
H10	4.4957	3.2834	2.1585	1.1000	4.7924	5.3904	3.5206	2.5932	1.7745		1.7594
H11	4.4957	3.2834	2.1585	1.1000	4.7924	5.3904	3.5206	2.5932	1.7745	1.7594

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.316	C1	C2	H7	117.572
C2	C1	H5	121.194	C2	C1	H6	121.551
C2	C3	C4	124.636	C2	C3	H8	118.223
C3	C2	H7	117.113	C3	C4	H9	111.577
C3	C4	H10	111.562	C3	C4	H11	111.562
C4	C3	H8	117.140	H5	C1	H6	117.255
H9	C4	H10	107.842	H9	C4	H11	107.842
H10	C4	H11	106.199

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

using model chemistry: B3LYP/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	-0.347
2	C	-0.059
3	C	-0.096
4	C	-0.490
5	H	0.138
6	H	0.141
7	H	0.119
8	H	0.124
9	H	0.154
10	H	0.158
11	H	0.158

	x	y	z	Total
	-0.309	0.348	0.000	0.465
CHELPG
AIM
ESP

	x	y	z
x	7.517	-2.132	0.000
y	-2.132	8.670	0.000
z	0.000	0.000	3.333

<r²>	103.971
(<r²>)^1/2	10.197

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

using model chemistry: B3LYP/6-31G*

States and conformations

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