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	hartrees
Energy at 0K	-155.726576
Energy at 298.15K	-155.732955
HF Energy	-155.726576
Nuclear repulsion energy	108.883518

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3254	3140	13.33
2	A'	3162	3051	24.88
3	A'	3158	3047	12.92
4	A'	3137	3027	4.09
5	A'	3108	2999	12.27
6	A'	3017	2911	26.08
7	A'	1567	1512	7.75
8	A'	1546	1492	1.92
9	A'	1516	1463	11.04
10	A'	1461	1410	4.71
11	A'	1387	1338	0.73
12	A'	1311	1265	1.61
13	A'	1229	1186	0.51
14	A'	1145	1105	0.12
15	A'	1038	1001	7.96
16	A'	891	860	4.72
17	A'	521	502	0.53
18	A'	296	286	0.15
19	A"	3049	2942	22.29
20	A"	1544	1490	8.24
21	A"	1068	1031	4.95
22	A"	1008	973	22.59
23	A"	804	776	66.92
24	A"	746	720	0.01
25	A"	550	531	5.86
26	A"	220	213	1.94
27	A"	149	143	1.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.371	-1.410	0.000
C2	0.155	-0.745	0.000
C3	0.000	0.634	0.000
C4	-1.331	1.333	0.000
H5	2.308	-0.863	0.000
H6	1.425	-2.492	0.000
H7	-0.753	-1.348	0.000
H8	0.890	1.261	0.000
H9	-2.156	0.612	0.000
H10	-1.442	1.979	0.883
H11	-1.442	1.979	-0.883

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3854	2.4613	3.8499	1.0854	1.0833	2.1244	2.7136	4.0647	4.4917	4.4917
C2	1.3854		1.3882	2.5547	2.1564	2.1593	1.0896	2.1363	2.6797	3.2790	3.2790
C3	2.4613	1.3882		1.5032	2.7517	3.4356	2.1201	1.0884	2.1557	2.1602	2.1602
C4	3.8499	2.5547	1.5032		4.2508	4.7140	2.7420	2.2224	1.0952	1.0997	1.0997
H5	1.0854	2.1564	2.7517	4.2508		1.8529	3.0992	2.5542	4.7014	4.7878	4.7878
H6	1.0833	2.1593	3.4356	4.7140	1.8529		2.4597	3.7906	4.7382	5.3839	5.3839
H7	2.1244	1.0896	2.1201	2.7420	3.0992	2.4597		3.0826	2.4098	3.5102	3.5102
H8	2.7136	2.1363	1.0884	2.2224	2.5542	3.7906	3.0826		3.1140	2.5947	2.5947
H9	4.0647	2.6797	2.1557	1.0952	4.7014	4.7382	2.4098	3.1140		1.7773	1.7773
H10	4.4917	3.2790	2.1602	1.0997	4.7878	5.3839	3.5102	2.5947	1.7773		1.7654
H11	4.4917	3.2790	2.1602	1.0997	4.7878	5.3839	3.5102	2.5947	1.7773	1.7654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.093	C1	C2	H7	117.758
C2	C1	H5	121.087	C2	C1	H6	121.526
C2	C3	C4	124.096	C2	C3	H8	118.721
C3	C2	H7	117.149	C3	C4	H9	111.152
C3	C4	H10	111.230	C3	C4	H11	111.230
C4	C3	H8	117.183	H5	C1	H6	117.386
H9	C4	H10	108.143	H9	C4	H11	108.143
H10	C4	H11	106.762

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

using model chemistry: B3LYP/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	-0.370
2	C	-0.199
3	C	-0.155
4	C	-0.605
5	H	0.180
6	H	0.184
7	H	0.180
8	H	0.179
9	H	0.197
10	H	0.204
11	H	0.204

	x	y	z	Total
	-0.308	0.344	0.000	0.462
CHELPG
AIM
ESP

	x	y	z
x	7.122	-2.055	0.000
y	-2.055	8.180	0.000
z	0.000	0.000	2.826

<r²>	103.924
(<r²>)^1/2	10.194

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

using model chemistry: B3LYP/3-21G

States and conformations

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