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	hartrees
Energy at 0K	-156.411006
Energy at 298.15K	-156.417319
HF Energy	-156.240370
Nuclear repulsion energy	109.156043

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3267	3267	16.71
2	A'	3169	3169	24.38
3	A'	3164	3164	27.93
4	A'	3149	3149	7.95
5	A'	3126	3126	16.40
6	A'	3032	3032	36.17
7	A'	1545	1545	6.91
8	A'	1534	1534	2.65
9	A'	1503	1503	16.46
10	A'	1443	1443	1.88
11	A'	1364	1364	0.32
12	A'	1304	1304	1.87
13	A'	1195	1195	0.38
14	A'	1155	1155	0.28
15	A'	1009	1009	4.86
16	A'	894	894	4.88
17	A'	511	511	0.66
18	A'	291	291	0.16
19	A"	3075	3075	27.60
20	A"	1509	1509	8.12
21	A"	1045	1045	1.46
22	A"	996	996	30.00
23	A"	771	771	56.16
24	A"	730	730	1.47
25	A"	547	547	6.92
26	A"	218	218	2.05
27	A"	144	144	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	1.359	-1.416	0.000
C2	0.148	-0.746	0.000
C3	0.000	0.631	0.000
C4	-1.315	1.341	0.000
H5	2.299	-0.876	0.000
H6	1.406	-2.497	0.000
H7	-0.760	-1.346	0.000
H8	0.898	1.245	0.000
H9	-2.150	0.637	0.000
H10	-1.422	1.989	0.877
H11	-1.422	1.989	-0.877

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3837	2.4569	3.8407	1.0839	1.0817	2.1202	2.7010	4.0659	4.4823	4.4823
C2	1.3837		1.3845	2.5486	2.1542	2.1561	1.0890	2.1272	2.6828	3.2726	3.2726
C3	2.4569	1.3845		1.4947	2.7486	3.4293	2.1179	1.0877	2.1504	2.1525	2.1525
C4	3.8407	2.5486	1.4947		4.2398	4.7046	2.7433	2.2152	1.0916	1.0955	1.0955
H5	1.0839	2.1542	2.7486	4.2398		1.8500	3.0948	2.5423	4.6995	4.7766	4.7766
H6	1.0817	2.1561	3.4293	4.7046	1.8500		2.4533	3.7764	4.7407	5.3744	5.3744
H7	2.1202	1.0890	2.1179	2.7433	3.0948	2.4533		3.0761	2.4220	3.5107	3.5107
H8	2.7010	2.1272	1.0877	2.2152	2.5423	3.7764	3.0761		3.1080	2.5885	2.5885
H9	4.0659	2.6828	2.1504	1.0916	4.6995	4.7407	2.4220	3.1080		1.7680	1.7680
H10	4.4823	3.2726	2.1525	1.0955	4.7766	5.3744	3.5107	2.5885	1.7680		1.7539
H11	4.4823	3.2726	2.1525	1.0955	4.7766	5.3744	3.5107	2.5885	1.7680	1.7539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.135	C1	C2	H7	117.570
C2	C1	H5	121.142	C2	C1	H6	121.499
C2	C3	C4	124.501	C2	C3	H8	118.233
C3	C2	H7	117.295	C3	C4	H9	111.550
C3	C4	H10	111.475	C3	C4	H11	111.475
C4	C3	H8	117.265	H5	C1	H6	117.359
H9	C4	H10	107.873	H9	C4	H11	107.873
H10	C4	H11	106.353

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

using model chemistry: B2PLYP/6-311G*

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	-0.444
2	C	-0.185
3	C	-0.173
4	C	-0.660
5	H	0.207
6	H	0.212
7	H	0.189
8	H	0.194
9	H	0.217
10	H	0.222
11	H	0.222

	x	y	z	Total
	-0.305	0.341	0.000	0.457
CHELPG
AIM
ESP

	x	y	z
x	7.839	-2.195	0.000
y	-2.195	8.975	0.000
z	0.000	0.000	3.991

<r²>	103.906
(<r²>)^1/2	10.193

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

using model chemistry: B2PLYP/6-311G*

States and conformations

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