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	hartrees
Energy at 0K	-156.591168
Energy at 298.15K	-156.597478
HF Energy	-156.591168
Nuclear repulsion energy	108.942040

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3257	3129	14.70
2	A'	3161	3037	14.67
3	A'	3152	3029	30.26
4	A'	3133	3011	9.52
5	A'	3111	2989	14.50
6	A'	3011	2893	35.21
7	A'	1540	1480	2.04
8	A'	1525	1465	5.14
9	A'	1488	1430	12.23
10	A'	1424	1368	0.80
11	A'	1349	1296	1.27
12	A'	1290	1240	1.82
13	A'	1218	1170	0.60
14	A'	1145	1100	0.13
15	A'	996	957	4.72
16	A'	887	853	5.36
17	A'	506	486	0.70
18	A'	288	276	0.15
19	A"	3052	2932	26.32
20	A"	1487	1429	5.19
21	A"	1030	989	2.62
22	A"	999	960	15.31
23	A"	780	749	44.59
24	A"	737	708	0.34
25	A"	547	526	3.99
26	A"	219	211	1.13
27	A"	152	146	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	1.358	-1.422	0.000
C2	0.149	-0.747	0.000
C3	0.000	0.633	0.000
C4	-1.315	1.346	0.000
H5	2.302	-0.884	0.000
H6	1.403	-2.506	0.000
H7	-0.764	-1.346	0.000
H8	0.900	1.248	0.000
H9	-2.154	0.643	0.000
H10	-1.421	1.997	0.879
H11	-1.421	1.997	-0.879

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3852	2.4637	3.8482	1.0861	1.0841	2.1235	2.7093	4.0746	4.4933	4.4933
C2	1.3852		1.3883	2.5540	2.1575	2.1597	1.0911	2.1318	2.6899	3.2814	3.2814
C3	2.4637	1.3883		1.4956	2.7571	3.4379	2.1209	1.0898	2.1539	2.1568	2.1568
C4	3.8482	2.5540	1.4956		4.2490	4.7137	2.7472	2.2167	1.0944	1.0989	1.0989
H5	1.0861	2.1575	2.7571	4.2490		1.8537	3.1002	2.5520	4.7104	4.7890	4.7890
H6	1.0841	2.1597	3.4379	4.7137	1.8537		2.4577	3.7870	4.7503	5.3871	5.3871
H7	2.1235	1.0911	2.1209	2.7472	3.1002	2.4577		3.0811	2.4264	3.5182	3.5182
H8	2.7093	2.1318	1.0898	2.2167	2.5520	3.7870	3.0811		3.1129	2.5919	2.5919
H9	4.0746	2.6899	2.1539	1.0944	4.7104	4.7503	2.4264	3.1129		1.7729	1.7729
H10	4.4933	3.2814	2.1568	1.0989	4.7890	5.3871	3.5182	2.5919	1.7729		1.7573
H11	4.4933	3.2814	2.1568	1.0989	4.7890	5.3871	3.5182	2.5919	1.7729	1.7573

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.317	C1	C2	H7	117.585
C2	C1	H5	121.144	C2	C1	H6	121.521
C2	C3	C4	124.614	C2	C3	H8	118.197
C3	C2	H7	117.099	C3	C4	H9	111.595
C3	C4	H10	111.549	C3	C4	H11	111.549
C4	C3	H8	117.190	H5	C1	H6	117.335
H9	C4	H10	107.860	H9	C4	H11	107.860
H10	C4	H11	106.171

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

using model chemistry: B3LYP/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	-0.249
2	C	-0.025
3	C	-0.067
4	C	-0.354
5	H	0.095
6	H	0.098
7	H	0.075
8	H	0.081
9	H	0.110
10	H	0.118
11	H	0.118

	x	y	z	Total
	-0.322	0.360	0.000	0.483
CHELPG
AIM
ESP

	x	y	z
x	7.607	-2.146	0.000
y	-2.146	8.752	0.000
z	0.000	0.000	3.413

<r²>	103.873
(<r²>)^1/2	10.192

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

using model chemistry: B3LYP/6-31G**

States and conformations

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