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	hartrees
Energy at 0K	-156.369988
Energy at 298.15K	-156.376317
HF Energy	-156.209526
Nuclear repulsion energy	109.079527

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3296	3129	13.94
2	A'	3201	3038	11.95
3	A'	3190	3028	31.44
4	A'	3173	3012	8.76
5	A'	3150	2990	14.48
6	A'	3053	2898	32.70
7	A'	1559	1480	5.88
8	A'	1551	1473	0.68
9	A'	1518	1441	13.13
10	A'	1460	1386	1.26
11	A'	1374	1304	0.73
12	A'	1315	1248	1.72
13	A'	1212	1151	0.38
14	A'	1164	1105	0.03
15	A'	1014	963	4.59
16	A'	902	856	4.42
17	A'	511	485	0.69
18	A'	290	275	0.14
19	A"	3100	2943	25.24
20	A"	1525	1448	5.55
21	A"	1054	1000	1.35
22	A"	1012	960	20.24
23	A"	777	738	48.64
24	A"	741	704	0.86
25	A"	552	524	4.52
26	A"	222	210	1.32
27	A"	151	144	0.73

Atom	x (Å)	y (Å)	z (Å)
C1	1.360	-1.416	0.000
C2	0.148	-0.747	0.000
C3	0.000	0.631	0.000
C4	-1.316	1.341	0.000
H5	2.299	-0.874	0.000
H6	1.410	-2.498	0.000
H7	-0.762	-1.346	0.000
H8	0.898	1.246	0.000
H9	-2.150	0.634	0.000
H10	-1.423	1.990	0.879
H11	-1.423	1.990	-0.879

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3848	2.4580	3.8424	1.0848	1.0827	2.1229	2.7019	4.0647	4.4850	4.4850
C2	1.3848		1.3858	2.5499	2.1555	2.1588	1.0896	2.1292	2.6805	3.2750	3.2750
C3	2.4580	1.3858		1.4953	2.7484	3.4322	2.1193	1.0884	2.1498	2.1545	2.1545
C4	3.8424	2.5499	1.4953		4.2402	4.7086	2.7441	2.2162	1.0934	1.0972	1.0972
H5	1.0848	2.1555	2.7484	4.2402		1.8512	3.0976	2.5413	4.6980	4.7780	4.7780
H6	1.0827	2.1588	3.4322	4.7086	1.8512		2.4585	3.7786	4.7416	5.3791	5.3791
H7	2.1229	1.0896	2.1193	2.7441	3.0976	2.4585		3.0783	2.4183	3.5124	3.5124
H8	2.7019	2.1292	1.0884	2.2162	2.5413	3.7786	3.0783		3.1088	2.5910	2.5910
H9	4.0647	2.6805	2.1498	1.0934	4.6980	4.7416	2.4183	3.1088		1.7714	1.7714
H10	4.4850	3.2750	2.1545	1.0972	4.7780	5.3791	3.5124	2.5910	1.7714		1.7577
H11	4.4850	3.2750	2.1545	1.0972	4.7780	5.3791	3.5124	2.5910	1.7714	1.7577

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.040	C1	C2	H7	117.687
C2	C1	H5	121.100	C2	C1	H6	121.584
C2	C3	C4	124.471	C2	C3	H8	118.264
C3	C2	H7	117.273	C3	C4	H9	111.348
C3	C4	H10	111.491	C3	C4	H11	111.491
C4	C3	H8	117.265	H5	C1	H6	117.316
H9	C4	H10	107.921	H9	C4	H11	107.921
H10	C4	H11	106.442

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

using model chemistry: B2PLYP/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	-0.360
2	C	-0.084
3	C	-0.114
4	C	-0.504
5	H	0.148
6	H	0.152
7	H	0.136
8	H	0.139
9	H	0.160
10	H	0.164
11	H	0.164

	x	y	z	Total
	-0.286	0.318	0.000	0.428
CHELPG
AIM
ESP

	x	y	z
x	7.355	-2.033	0.000
y	-2.033	8.484	0.000
z	0.000	0.000	3.297

<r²>	103.669
(<r²>)^1/2	10.182

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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