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	hartrees
Energy at 0K	-156.554887
Energy at 298.15K	-156.561186
HF Energy	-156.554887
Nuclear repulsion energy	109.114379

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3288	3130	10.79
2	A'	3187	3033	20.09
3	A'	3183	3029	22.03
4	A'	3165	3013	7.27
5	A'	3144	2992	13.05
6	A'	3039	2893	32.98
7	A'	1544	1469	2.40
8	A'	1521	1448	8.60
9	A'	1483	1411	17.03
10	A'	1418	1350	2.06
11	A'	1345	1280	0.60
12	A'	1292	1230	2.06
13	A'	1219	1160	0.67
14	A'	1153	1098	0.49
15	A'	994	946	5.87
16	A'	892	849	5.99
17	A'	507	482	0.61
18	A'	286	272	0.18
19	A"	3093	2944	16.95
20	A"	1481	1409	8.67
21	A"	1027	978	2.85
22	A"	990	942	30.32
23	A"	793	755	65.45
24	A"	738	702	0.14
25	A"	542	516	7.87
26	A"	218	207	2.29
27	A"	144	137	1.13

Atom	x (Å)	y (Å)	z (Å)
C1	1.356	-1.421	0.000
C2	0.146	-0.746	0.000
C3	0.000	0.633	0.000
C4	-1.311	1.343	0.000
H5	2.298	-0.882	0.000
H6	1.398	-2.503	0.000
H7	-0.766	-1.344	0.000
H8	0.900	1.245	0.000
H9	-2.148	0.641	0.000
H10	-1.414	1.992	0.878
H11	-1.414	1.992	-0.878

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3850	2.4608	3.8404	1.0853	1.0831	2.1227	2.7046	4.0654	4.4825	4.4825
C2	1.3850		1.3872	2.5472	2.1560	2.1574	1.0900	2.1299	2.6809	3.2720	3.2720
C3	2.4608	1.3872		1.4907	2.7520	3.4337	2.1203	1.0888	2.1481	2.1492	2.1492
C4	3.8404	2.5472	1.4907		4.2391	4.7046	2.7422	2.2131	1.0930	1.0969	1.0969
H5	1.0853	2.1560	2.7520	4.2391		1.8539	3.0980	2.5449	4.6993	4.7759	4.7759
H6	1.0831	2.1574	3.4337	4.7046	1.8539		2.4548	3.7812	4.7395	5.3750	5.3750
H7	2.1227	1.0900	2.1203	2.7422	3.0980	2.4548		3.0791	2.4191	3.5106	3.5106
H8	2.7046	2.1299	1.0888	2.2131	2.5449	3.7812	3.0791		3.1078	2.5858	2.5858
H9	4.0654	2.6809	2.1481	1.0930	4.6993	4.7395	2.4191	3.1078		1.7709	1.7709
H10	4.4825	3.2720	2.1492	1.0969	4.7759	5.3750	3.5106	2.5858	1.7709		1.7562
H11	4.4825	3.2720	2.1492	1.0969	4.7759	5.3750	3.5106	2.5858	1.7709	1.7562

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.167	C1	C2	H7	117.613
C2	C1	H5	121.091	C2	C1	H6	121.396
C2	C3	C4	124.492	C2	C3	H8	118.183
C3	C2	H7	117.220	C3	C4	H9	111.562
C3	C4	H10	111.408	C3	C4	H11	111.408
C4	C3	H8	117.326	H5	C1	H6	117.513
H9	C4	H10	107.930	H9	C4	H11	107.930
H10	C4	H11	106.367

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

using model chemistry: mPW1PW91/6-31+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	-0.406
2	C	-0.028
3	C	0.028
4	C	-0.738
5	H	0.154
6	H	0.158
7	H	0.150
8	H	0.154
9	H	0.171
10	H	0.179
11	H	0.179

	x	y	z	Total
	-0.375	0.450	0.000	0.585
CHELPG
AIM
ESP

	x	y	z
x	8.205	-2.344	0.000
y	-2.344	9.375	0.000
z	0.000	0.000	5.168

<r²>	103.842
(<r²>)^1/2	10.190

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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