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	hartrees
Energy at 0K	-155.670058
Energy at 298.15K	-155.676424
HF Energy	-155.670058
Nuclear repulsion energy	109.080842

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3285	3113	9.81
2	A'	3188	3022	27.00
3	A'	3186	3020	4.71
4	A'	3169	3003	3.49
5	A'	3153	2988	8.62
6	A'	3059	2899	20.49
7	A'	1569	1487	11.05
8	A'	1553	1472	2.18
9	A'	1522	1442	12.22
10	A'	1470	1393	10.23
11	A'	1393	1320	0.13
12	A'	1326	1257	1.78
13	A'	1225	1161	0.56
14	A'	1160	1099	0.14
15	A'	1047	992	9.84
16	A'	902	855	4.74
17	A'	532	504	0.47
18	A'	306	290	0.15
19	A"	3107	2945	16.87
20	A"	1550	1469	11.09
21	A"	1078	1021	7.25
22	A"	1019	966	24.66
23	A"	825	782	81.59
24	A"	760	720	0.11
25	A"	551	522	7.13
26	A"	221	209	2.43
27	A"	123	116	1.12

Atom	x (Å)	y (Å)	z (Å)
C1	1.371	-1.397	0.000
C2	0.152	-0.745	0.000
C3	0.000	0.631	0.000
C4	-1.331	1.324	0.000
H5	2.303	-0.841	0.000
H6	1.430	-2.479	0.000
H7	-0.752	-1.352	0.000
H8	0.890	1.257	0.000
H9	-2.153	0.601	0.000
H10	-1.438	1.968	0.884
H11	-1.438	1.968	-0.884

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3822	2.4480	3.8345	1.0855	1.0836	2.1230	2.6971	4.0512	4.4709	4.4709
C2	1.3822		1.3844	2.5457	2.1531	2.1542	1.0888	2.1334	2.6696	3.2660	3.2660
C3	2.4480	1.3844		1.5003	2.7334	3.4231	2.1208	1.0879	2.1532	2.1527	2.1527
C4	3.8345	2.5457	1.5003		4.2299	4.6998	2.7384	2.2214	1.0950	1.0983	1.0983
H5	1.0855	2.1531	2.7334	4.2299		1.8560	3.0972	2.5294	4.6838	4.7605	4.7605
H6	1.0836	2.1542	3.4231	4.6998	1.8560		2.4557	3.7747	4.7254	5.3645	5.3645
H7	2.1230	1.0888	2.1208	2.7384	3.0972	2.4557		3.0824	2.4043	3.5032	3.5032
H8	2.6971	2.1334	1.0879	2.2214	2.5294	3.7747	3.0824		3.1127	2.5890	2.5890
H9	4.0512	2.6696	2.1532	1.0950	4.6838	4.7254	2.4043	3.1127		1.7775	1.7775
H10	4.4709	3.2660	2.1527	1.0983	4.7605	5.3645	3.5032	2.5890	1.7775		1.7676
H11	4.4709	3.2660	2.1527	1.0983	4.7605	5.3645	3.5032	2.5890	1.7775	1.7676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.460	C1	C2	H7	117.957
C2	C1	H5	121.037	C2	C1	H6	121.293
C2	C3	C4	123.837	C2	C3	H8	118.804
C3	C2	H7	117.583	C3	C4	H9	111.164
C3	C4	H10	110.919	C3	C4	H11	110.919
C4	C3	H8	117.360	H5	C1	H6	117.670
H9	C4	H10	108.270	H9	C4	H11	108.270
H10	C4	H11	107.154

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

using model chemistry: wB97X-D/3-21G*

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	-0.417
2	C	-0.235
3	C	-0.185
4	C	-0.663
5	H	0.205
6	H	0.210
7	H	0.210
8	H	0.207
9	H	0.217
10	H	0.225
11	H	0.225

	x	y	z	Total
	-0.309	0.354	0.000	0.470
CHELPG
AIM
ESP

	x	y	z
x	7.028	-1.992	0.000
y	-1.992	8.085	0.000
z	0.000	0.000	2.824

<r²>	103.356
(<r²>)^1/2	10.166

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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