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	hartrees
Energy at 0K	-156.452222
Energy at 298.15K	-156.458620
HF Energy	-156.452222
Nuclear repulsion energy	109.071068

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3295	3295	13.62
2	A'	3203	3203	32.74
3	A'	3190	3190	4.60
4	A'	3180	3180	8.92
5	A'	3145	3145	13.57
6	A'	3045	3045	27.75
7	A'	1556	1556	10.56
8	A'	1544	1544	0.00
9	A'	1515	1515	23.95
10	A'	1465	1465	4.99
11	A'	1388	1388	0.09
12	A'	1328	1328	1.83
13	A'	1217	1217	3.56
14	A'	1179	1179	0.13
15	A'	1028	1028	7.36
16	A'	911	911	3.31
17	A'	522	522	0.57
18	A'	296	296	0.10
19	A"	3100	3100	20.57
20	A"	1524	1524	10.08
21	A"	1071	1071	5.67
22	A"	1032	1032	19.93
23	A"	846	846	72.43
24	A"	778	778	0.07
25	A"	556	556	6.05
26	A"	223	223	1.99
27	A"	140	140	0.90

Atom	x (Å)	y (Å)	z (Å)
C1	1.364	-1.411	0.000
C2	0.149	-0.746	0.000
C3	0.000	0.634	0.000
C4	-1.320	1.335	0.000
H5	2.300	-0.863	0.000
H6	1.421	-2.492	0.000
H7	-0.761	-1.346	0.000
H8	0.896	1.252	0.000
H9	-2.148	0.620	0.000
H10	-1.433	1.981	0.879
H11	-1.433	1.981	-0.879

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3845	2.4580	3.8402	1.0850	1.0822	2.1258	2.7038	4.0573	4.4840	4.4840
C2	1.3845		1.3882	2.5481	2.1539	2.1597	1.0897	2.1333	2.6734	3.2740	3.2740
C3	2.4580	1.3882		1.4951	2.7442	3.4335	2.1205	1.0886	2.1482	2.1548	2.1548
C4	3.8402	2.5481	1.4951		4.2355	4.7077	2.7384	2.2181	1.0936	1.0973	1.0973
H5	1.0850	2.1539	2.7442	4.2355		1.8509	3.0989	2.5385	4.6892	4.7750	4.7750
H6	1.0822	2.1597	3.4335	4.7077	1.8509		2.4650	3.7804	4.7357	5.3788	5.3788
H7	2.1258	1.0897	2.1205	2.7384	3.0989	2.4650		3.0809	2.4061	3.5063	3.5063
H8	2.7038	2.1333	1.0886	2.2181	2.5385	3.7804	3.0809		3.1091	2.5943	2.5943
H9	4.0573	2.6734	2.1482	1.0936	4.6892	4.7357	2.4061	3.1091		1.7714	1.7714
H10	4.4840	3.2740	2.1548	1.0973	4.7750	5.3788	3.5063	2.5943	1.7714		1.7589
H11	4.4840	3.2740	2.1548	1.0973	4.7750	5.3788	3.5063	2.5943	1.7714	1.7589

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.873	C1	C2	H7	117.956
C2	C1	H5	120.955	C2	C1	H6	121.738
C2	C3	C4	124.154	C2	C3	H8	118.420
C3	C2	H7	117.172	C3	C4	H9	111.218
C3	C4	H10	111.527	C3	C4	H11	111.527
C4	C3	H8	117.427	H5	C1	H6	117.307
H9	C4	H10	107.902	H9	C4	H11	107.902
H10	C4	H11	106.544

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

using model chemistry: M06-2X/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	-0.327
2	C	-0.117
3	C	-0.112
4	C	-0.504
5	H	0.141
6	H	0.144
7	H	0.144
8	H	0.142
9	H	0.158
10	H	0.166
11	H	0.166

	x	y	z	Total
	-0.316	0.376	0.000	0.491
CHELPG
AIM
ESP

	x	y	z
x	7.445	-2.188	0.000
y	-2.188	8.679	0.000
z	0.000	0.000	3.148

<r²>	103.610
(<r²>)^1/2	10.179

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

using model chemistry: M06-2X/6-31G

States and conformations

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