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	hartrees
Energy at 0K	-156.402775
Energy at 298.15K	-156.409079
HF Energy	-156.226892
Nuclear repulsion energy	109.043701

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3298	3141	11.99
2	A'	3196	3044	14.60
3	A'	3190	3038	29.45
4	A'	3174	3023	6.55
5	A'	3148	2998	14.86
6	A'	3049	2904	34.43
7	A'	1543	1470	1.71
8	A'	1538	1465	7.21
9	A'	1500	1429	15.75
10	A'	1438	1370	1.26
11	A'	1361	1296	0.94
12	A'	1303	1241	1.90
13	A'	1206	1149	0.67
14	A'	1156	1101	0.61
15	A'	1006	958	4.49
16	A'	895	853	5.69
17	A'	510	485	0.61
18	A'	289	275	0.20
19	A"	3099	2952	19.75
20	A"	1498	1427	7.15
21	A"	1040	991	0.96
22	A"	999	951	33.56
23	A"	779	742	61.83
24	A"	735	700	0.35
25	A"	543	518	7.55
26	A"	217	206	2.14
27	A"	141	135	1.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.361	-1.418	0.000
C2	0.147	-0.747	0.000
C3	0.000	0.633	0.000
C4	-1.317	1.342	0.000
H5	2.299	-0.876	0.000
H6	1.407	-2.499	0.000
H7	-0.761	-1.346	0.000
H8	0.898	1.246	0.000
H9	-2.149	0.635	0.000
H10	-1.422	1.989	0.878
H11	-1.422	1.989	-0.878

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3869	2.4617	3.8457	1.0837	1.0815	2.1235	2.7043	4.0665	4.4858	4.4858
C2	1.3869		1.3877	2.5509	2.1559	2.1578	1.0884	2.1297	2.6802	3.2737	3.2737
C3	2.4617	1.3877		1.4955	2.7505	3.4334	2.1204	1.0874	2.1490	2.1519	2.1519
C4	3.8457	2.5509	1.4955		4.2423	4.7087	2.7449	2.2169	1.0920	1.0956	1.0956
H5	1.0837	2.1559	2.7505	4.2423		1.8516	3.0965	2.5433	4.6981	4.7777	4.7777
H6	1.0815	2.1578	3.4334	4.7087	1.8516		2.4558	3.7793	4.7400	5.3770	5.3770
H7	2.1235	1.0884	2.1204	2.7449	3.0965	2.4558		3.0777	2.4189	3.5112	3.5112
H8	2.7043	2.1297	1.0874	2.2169	2.5433	3.7793	3.0777		3.1077	2.5892	2.5892
H9	4.0665	2.6802	2.1490	1.0920	4.6981	4.7400	2.4189	3.1077		1.7698	1.7698
H10	4.4858	3.2737	2.1519	1.0956	4.7777	5.3770	3.5112	2.5892	1.7698		1.7561
H11	4.4858	3.2737	2.1519	1.0956	4.7777	5.3770	3.5112	2.5892	1.7698	1.7561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.049	C1	C2	H7	117.647
C2	C1	H5	121.037	C2	C1	H6	121.401
C2	C3	C4	124.399	C2	C3	H8	118.224
C3	C2	H7	117.303	C3	C4	H9	111.355
C3	C4	H10	111.363	C3	C4	H11	111.363
C4	C3	H8	117.377	H5	C1	H6	117.562
H9	C4	H10	108.006	H9	C4	H11	108.006
H10	C4	H11	106.537

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

using model chemistry: B2PLYP/6-31+G**

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	-0.348
2	C	-0.037
3	C	0.026
4	C	-0.622
5	H	0.133
6	H	0.137
7	H	0.126
8	H	0.130
9	H	0.146
10	H	0.154
11	H	0.154

	x	y	z	Total
	-0.374	0.431	0.000	0.571
CHELPG
AIM
ESP

	x	y	z
x	8.208	-2.354	0.000
y	-2.354	9.406	0.000
z	0.000	0.000	5.298

<r²>	104.302
(<r²>)^1/2	10.213

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

using model chemistry: B2PLYP/6-31+G**

States and conformations

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