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	hartrees
Energy at 0K	-156.479977
Energy at 298.15K	-156.486284
HF Energy	-156.479977
Nuclear repulsion energy	109.367342

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3293	3126	13.44
2	A'	3196	3034	11.73
3	A'	3188	3026	31.87
4	A'	3169	3008	9.75
5	A'	3150	2990	13.11
6	A'	3044	2890	32.05
7	A'	1560	1481	2.77
8	A'	1539	1461	5.57
9	A'	1502	1426	13.92
10	A'	1438	1365	1.10
11	A'	1358	1289	1.03
12	A'	1302	1236	1.97
13	A'	1234	1171	0.69
14	A'	1165	1105	0.12
15	A'	998	948	5.93
16	A'	898	853	5.61
17	A'	505	479	0.75
18	A'	284	269	0.14
19	A"	3093	2936	22.13
20	A"	1502	1426	6.60
21	A"	1035	983	3.92
22	A"	1005	954	17.26
23	A"	783	744	52.03
24	A"	739	701	0.42
25	A"	548	521	4.92
26	A"	219	208	1.37
27	A"	154	146	0.94

Atom	x (Å)	y (Å)	z (Å)
C1	1.351	-1.416	0.000
C2	0.146	-0.745	0.000
C3	0.000	0.631	0.000
C4	-1.307	1.339	0.000
H5	2.293	-0.878	0.000
H6	1.398	-2.498	0.000
H7	-0.766	-1.341	0.000
H8	0.900	1.242	0.000
H9	-2.144	0.638	0.000
H10	-1.413	1.990	0.877
H11	-1.413	1.990	-0.877

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3793	2.4526	3.8286	1.0847	1.0825	2.1182	2.6967	4.0546	4.4733	4.4733
C2	1.3793		1.3832	2.5408	2.1506	2.1539	1.0894	2.1253	2.6758	3.2678	3.2678
C3	2.4526	1.3832		1.4866	2.7444	3.4265	2.1150	1.0881	2.1445	2.1477	2.1477
C4	3.8286	2.5408	1.4866		4.2275	4.6946	2.7345	2.2087	1.0926	1.0970	1.0970
H5	1.0847	2.1506	2.7444	4.2275		1.8508	3.0933	2.5367	4.6889	4.7669	4.7669
H6	1.0825	2.1539	3.4265	4.6946	1.8508		2.4534	3.7731	4.7309	5.3673	5.3673
H7	2.1182	1.0894	2.1150	2.7345	3.0933	2.4534		3.0736	2.4120	3.5046	3.5046
H8	2.6967	2.1253	1.0881	2.2087	2.5367	3.7731	3.0736		3.1036	2.5838	2.5838
H9	4.0546	2.6758	2.1445	1.0926	4.6889	4.7309	2.4120	3.1036		1.7697	1.7697
H10	4.4733	3.2678	2.1477	1.0970	4.7669	5.3673	3.5046	2.5838	1.7697		1.7539
H11	4.4733	3.2678	2.1477	1.0970	4.7669	5.3673	3.5046	2.5838	1.7697	1.7539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.198	C1	C2	H7	117.702
C2	C1	H5	121.104	C2	C1	H6	121.601
C2	C3	C4	124.550	C2	C3	H8	118.141
C3	C2	H7	117.100	C3	C4	H9	111.583
C3	C4	H10	111.575	C3	C4	H11	111.575
C4	C3	H8	117.310	H5	C1	H6	117.295
H9	C4	H10	107.849	H9	C4	H11	107.849
H10	C4	H11	106.150

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

using model chemistry: B1B95/6-31G*

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	-0.378
2	C	-0.091
3	C	-0.126
4	C	-0.538
5	H	0.156
6	H	0.160
7	H	0.145
8	H	0.148
9	H	0.171
10	H	0.177
11	H	0.177

	x	y	z	Total
	-0.320	0.363	0.000	0.484
CHELPG
AIM
ESP

	x	y	z
x	7.507	-2.153	0.000
y	-2.153	8.659	0.000
z	0.000	0.000	3.334

<r²>	102.968
(<r²>)^1/2	10.147

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

using model chemistry: B1B95/6-31G*

States and conformations

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