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	hartrees
Energy at 0K	-156.580634
Energy at 298.15K	-156.586934
HF Energy	-156.580634
Nuclear repulsion energy	108.884881

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3259	3122	16.04
2	A'	3168	3035	13.28
3	A'	3155	3023	34.19
4	A'	3136	3004	10.64
5	A'	3110	2979	15.35
6	A'	3014	2888	36.80
7	A'	1548	1483	2.27
8	A'	1536	1472	4.48
9	A'	1501	1438	12.71
10	A'	1440	1379	0.94
11	A'	1358	1301	1.29
12	A'	1297	1242	1.74
13	A'	1223	1171	0.58
14	A'	1150	1102	0.06
15	A'	1002	960	4.79
16	A'	891	853	5.04
17	A'	506	485	0.70
18	A'	287	275	0.13
19	A"	3052	2924	27.66
20	A"	1504	1440	5.47
21	A"	1038	995	1.97
22	A"	1001	959	16.48
23	A"	777	744	46.71
24	A"	736	705	0.82
25	A"	547	524	4.41
26	A"	219	209	1.18
27	A"	154	147	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	1.359	-1.423	0.000
C2	0.149	-0.748	0.000
C3	0.000	0.633	0.000
C4	-1.315	1.346	0.000
H5	2.304	-0.886	0.000
H6	1.404	-2.507	0.000
H7	-0.764	-1.346	0.000
H8	0.900	1.249	0.000
H9	-2.155	0.643	0.000
H10	-1.422	1.998	0.880
H11	-1.422	1.998	-0.880

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3859	2.4647	3.8500	1.0869	1.0849	2.1242	2.7112	4.0764	4.4958	4.4958
C2	1.3859		1.3886	2.5551	2.1593	2.1612	1.0917	2.1329	2.6911	3.2834	3.2834
C3	2.4647	1.3886		1.4963	2.7595	3.4397	2.1217	1.0903	2.1552	2.1585	2.1585
C4	3.8500	2.5551	1.4963		4.2522	4.7163	2.7486	2.2172	1.0956	1.1000	1.1000
H5	1.0869	2.1593	2.7595	4.2522		1.8542	3.1020	2.5551	4.7137	4.7929	4.7929
H6	1.0849	2.1612	3.4397	4.7163	1.8542		2.4589	3.7896	4.7527	5.3904	5.3904
H7	2.1242	1.0917	2.1217	2.7486	3.1020	2.4589		3.0826	2.4274	3.5204	3.5204
H8	2.7112	2.1329	1.0903	2.2172	2.5551	3.7896	3.0826		3.1144	2.5932	2.5932
H9	4.0764	2.6911	2.1552	1.0956	4.7137	4.7527	2.4274	3.1144		1.7745	1.7745
H10	4.4958	3.2834	2.1585	1.1000	4.7929	5.3904	3.5204	2.5932	1.7745		1.7593
H11	4.4958	3.2834	2.1585	1.1000	4.7929	5.3904	3.5204	2.5932	1.7745	1.7593

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.336	C1	C2	H7	117.557
C2	C1	H5	121.199	C2	C1	H6	121.547
C2	C3	C4	124.629	C2	C3	H8	118.230
C3	C2	H7	117.107	C3	C4	H9	111.573
C3	C4	H10	111.563	C3	C4	H11	111.563
C4	C3	H8	117.141	H5	C1	H6	117.254
H9	C4	H10	107.845	H9	C4	H11	107.845
H10	C4	H11	106.195

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

using model chemistry: B3LYPultrafine/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	-0.347
2	C	-0.059
3	C	-0.096
4	C	-0.490
5	H	0.138
6	H	0.141
7	H	0.119
8	H	0.124
9	H	0.154
10	H	0.158
11	H	0.158

	x	y	z	Total
	-0.309	0.348	0.000	0.465
CHELPG
AIM
ESP

	x	y	z
x	7.517	-2.133	0.000
y	-2.133	8.670	0.000
z	0.000	0.000	3.333

<r²>	103.974
(<r²>)^1/2	10.197

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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