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	hartrees
Energy at 0K	-155.671937
Energy at 298.15K	-155.678161
HF Energy	-155.671937
Nuclear repulsion energy	109.343821

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3203	3143	6.97
2	A'	3103	3045	5.16
3	A'	3086	3029	27.45
4	A'	3063	3006	2.25
5	A'	3060	3003	12.28
6	A'	2948	2893	22.66
7	A'	1561	1532	2.00
8	A'	1484	1456	9.57
9	A'	1435	1408	18.19
10	A'	1369	1344	4.09
11	A'	1309	1285	1.68
12	A'	1259	1236	2.01
13	A'	1227	1204	1.32
14	A'	1148	1126	0.12
15	A'	958	940	9.94
16	A'	882	865	8.30
17	A'	496	487	0.91
18	A'	275	270	0.16
19	A"	2995	2939	12.23
20	A"	1426	1399	9.78
21	A"	990	971	8.21
22	A"	964	946	12.94
23	A"	766	752	54.66
24	A"	718	704	1.86
25	A"	531	521	5.98
26	A"	219	214	1.23
27	A"	161	158	1.74

Atom	x (Å)	y (Å)	z (Å)
C1	1.343	-1.417	0.000
C2	0.142	-0.742	0.000
C3	0.000	0.633	0.000
C4	-1.295	1.335	0.000
H5	2.293	-0.869	0.000
H6	1.392	-2.509	0.000
H7	-0.786	-1.336	0.000
H8	0.915	1.244	0.000
H9	-2.141	0.625	0.000
H10	-1.409	1.997	0.882
H11	-1.409	1.997	-0.882

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3773	2.4504	3.8121	1.0961	1.0931	2.1308	2.6945	4.0386	4.4729	4.4729
C2	1.3773		1.3826	2.5262	2.1543	2.1633	1.1020	2.1311	2.6617	3.2695	3.2695
C3	2.4504	1.3826		1.4731	2.7411	3.4358	2.1201	1.1003	2.1409	2.1505	2.1505
C4	3.8121	2.5262	1.4731		4.2109	4.6894	2.7192	2.2120	1.1039	1.1088	1.1088
H5	1.0961	2.1543	2.7411	4.2109		1.8710	3.1142	2.5223	4.6790	4.7643	4.7643
H6	1.0931	2.1633	3.4358	4.6894	1.8710		2.4730	3.7823	4.7223	5.3779	5.3779
H7	2.1308	1.1020	2.1201	2.7192	3.1142	2.4730		3.0902	2.3842	3.5037	3.5037
H8	2.6945	2.1311	1.1003	2.2120	2.5223	3.7823	3.0902		3.1179	2.5977	2.5977
H9	4.0386	2.6617	2.1409	1.1039	4.6790	4.7223	2.3842	3.1179		1.7872	1.7872
H10	4.4729	3.2695	2.1505	1.1088	4.7643	5.3779	3.5037	2.5977	1.7872		1.7642
H11	4.4729	3.2695	2.1505	1.1088	4.7643	5.3779	3.5037	2.5977	1.7872	1.7642

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.219	C1	C2	H7	118.087
C2	C1	H5	120.727	C2	C1	H6	121.832
C2	C3	C4	124.377	C2	C3	H8	117.811
C3	C2	H7	116.694	C3	C4	H9	111.548
C3	C4	H10	112.030	C3	C4	H11	112.030
C4	C3	H8	117.812	H5	C1	H6	117.441
H9	C4	H10	107.744	H9	C4	H11	107.744
H10	C4	H11	105.421

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

using model chemistry: LSDA/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	-0.406
2	C	-0.064
3	C	-0.106
4	C	-0.599
5	H	0.159
6	H	0.163
7	H	0.139
8	H	0.146
9	H	0.184
10	H	0.192
11	H	0.192

	x	y	z	Total
	-0.412	0.466	0.000	0.622
CHELPG
AIM
ESP

	x	y	z
x	7.909	-2.333	0.000
y	-2.333	9.087	0.000
z	0.000	0.000	3.412

<r²>	102.701
(<r²>)^1/2	10.134

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

using model chemistry: LSDA/6-31G*

States and conformations

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