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	hartrees
Energy at 0K	-156.434109
Energy at 298.15K	-156.440439
HF Energy	-156.434109
Nuclear repulsion energy	109.549165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3258	3131	9.53
2	A'	3159	3036	19.48
3	A'	3155	3032	17.56
4	A'	3136	3013	6.00
5	A'	3117	2996	11.53
6	A'	3017	2900	28.90
7	A'	1534	1474	3.35
8	A'	1508	1449	7.44
9	A'	1469	1412	16.61
10	A'	1403	1348	1.89
11	A'	1340	1288	0.57
12	A'	1288	1238	2.37
13	A'	1212	1165	0.51
14	A'	1152	1107	0.58
15	A'	987	949	5.21
16	A'	888	853	6.22
17	A'	505	486	0.73
18	A'	284	273	0.19
19	A"	3061	2942	17.05
20	A"	1464	1407	7.00
21	A"	1024	984	4.03
22	A"	992	953	22.64
23	A"	796	765	49.79
24	A"	742	713	0.06
25	A"	546	524	5.80
26	A"	218	210	1.72
27	A"	151	145	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	1.350	-1.413	0.000
C2	0.146	-0.743	0.000
C3	0.000	0.630	0.000
C4	-1.306	1.335	0.000
H5	2.289	-0.872	0.000
H6	1.394	-2.493	0.000
H7	-0.765	-1.339	0.000
H8	0.899	1.241	0.000
H9	-2.141	0.633	0.000
H10	-1.410	1.985	0.876
H11	-1.410	1.985	-0.876

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3775	2.4484	3.8214	1.0838	1.0813	2.1158	2.6916	4.0463	4.4645	4.4645
C2	1.3775		1.3802	2.5348	2.1470	2.1494	1.0888	2.1215	2.6693	3.2606	3.2606
C3	2.4484	1.3802		1.4840	2.7384	3.4199	2.1119	1.0872	2.1411	2.1431	2.1431
C4	3.8214	2.5348	1.4840		4.2188	4.6842	2.7281	2.2070	1.0914	1.0957	1.0957
H5	1.0838	2.1470	2.7384	4.2188		1.8518	3.0894	2.5295	4.6794	4.7562	4.7562
H6	1.0813	2.1494	3.4199	4.6842	1.8518		2.4475	3.7666	4.7188	5.3558	5.3558
H7	2.1158	1.0888	2.1119	2.7281	3.0894	2.4475		3.0697	2.4047	3.4976	3.4976
H8	2.6916	2.1215	1.0872	2.2070	2.5295	3.7666	3.0697		3.1006	2.5798	2.5798
H9	4.0463	2.6693	2.1411	1.0914	4.6794	4.7188	2.4047	3.1006		1.7692	1.7692
H10	4.4645	3.2606	2.1431	1.0957	4.7562	5.3558	3.4976	2.5798	1.7692		1.7516
H11	4.4645	3.2606	2.1431	1.0957	4.7562	5.3558	3.4976	2.5798	1.7692	1.7516

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.200	C1	C2	H7	117.688
C2	C1	H5	120.989	C2	C1	H6	121.424
C2	C3	C4	124.466	C2	C3	H8	118.102
C3	C2	H7	117.112	C3	C4	H9	111.578
C3	C4	H10	111.467	C3	C4	H11	111.467
C4	C3	H8	117.432	H5	C1	H6	117.587
H9	C4	H10	107.978	H9	C4	H11	107.978
H10	C4	H11	106.126

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

using model chemistry: PBE1PBE/cc-pVTZ

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	-0.279
2	C	-0.084
3	C	-0.117
4	C	-0.274
5	H	0.110
6	H	0.119
7	H	0.112
8	H	0.107
9	H	0.098
10	H	0.105
11	H	0.105

	x	y	z	Total
	-0.349	0.417	0.000	0.544
CHELPG
AIM
ESP

	x	y	z
x	8.416	-2.299	0.000
y	-2.299	9.459	0.000
z	0.000	0.000	4.750

<r²>	102.977
(<r²>)^1/2	10.148

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

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

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