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	hartrees
Energy at 0K	-156.321439
Energy at 298.15K	-156.327723
HF Energy	-156.321439
Nuclear repulsion energy	108.245932

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3207	3163	18.84
2	A'	3105	3062	13.21
3	A'	3095	3052	41.55
4	A'	3072	3029	8.88
5	A'	3057	3015	13.21
6	A'	2944	2903	38.61
7	A'	1525	1504	1.97
8	A'	1502	1481	6.87
9	A'	1473	1453	15.60
10	A'	1411	1391	4.11
11	A'	1340	1322	1.01
12	A'	1280	1262	1.70
13	A'	1240	1223	0.86
14	A'	1144	1128	0.24
15	A'	995	981	8.67
16	A'	884	871	5.31
17	A'	504	497	0.63
18	A'	284	280	0.13
19	A"	2993	2951	26.32
20	A"	1473	1453	9.49
21	A"	1026	1012	4.83
22	A"	979	965	20.86
23	A"	793	782	65.45
24	A"	735	725	0.00
25	A"	535	527	5.66
26	A"	216	213	1.66
27	A"	150	148	1.21

Atom	x (Å)	y (Å)	z (Å)
C1	1.364	-1.435	0.000
C2	0.149	-0.751	0.000
C3	0.000	0.641	0.000
C4	-1.318	1.353	0.000
H5	2.318	-0.898	0.000
H6	1.407	-2.526	0.000
H7	-0.774	-1.349	0.000
H8	0.906	1.262	0.000
H9	-2.164	0.643	0.000
H10	-1.430	2.011	0.885
H11	-1.430	2.011	-0.885

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3944	2.4836	3.8685	1.0947	1.0922	2.1399	2.7353	4.0943	4.5235	4.5235
C2	1.3944		1.3996	2.5648	2.1740	2.1760	1.1001	2.1507	2.7003	3.3020	3.3020
C3	2.4836	1.3996		1.4984	2.7819	3.4654	2.1354	1.0989	2.1638	2.1691	2.1691
C4	3.8685	2.5648	1.4984		4.2763	4.7407	2.7563	2.2267	1.1036	1.1087	1.1087
H5	1.0947	2.1740	2.7819	4.2763		1.8657	3.1249	2.5800	4.7391	4.8258	4.8258
H6	1.0922	2.1760	3.4654	4.7407	1.8657		2.4786	3.8211	4.7745	5.4237	5.4237
H7	2.1399	1.1001	2.1354	2.7563	3.1249	2.4786		3.1055	2.4292	3.5363	3.5363
H8	2.7353	2.1507	1.0989	2.2267	2.5800	3.8211	3.1055		3.1319	2.6081	2.6081
H9	4.0943	2.7003	2.1638	1.1036	4.7391	4.7745	2.4292	3.1319		1.7870	1.7870
H10	4.5235	3.3020	2.1691	1.1087	4.8258	5.4237	3.5363	2.6081	1.7870		1.7702
H11	4.5235	3.3020	2.1691	1.1087	4.8258	5.4237	3.5363	2.6081	1.7870	1.7702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.476	C1	C2	H7	117.672
C2	C1	H5	121.245	C2	C1	H6	121.639
C2	C3	C4	124.472	C2	C3	H8	118.322
C3	C2	H7	116.853	C3	C4	H9	111.623
C3	C4	H10	111.742	C3	C4	H11	111.742
C4	C3	H8	117.206	H5	C1	H6	117.116
H9	C4	H10	107.752	H9	C4	H11	107.752
H10	C4	H11	105.941

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

using model chemistry: PBEPBE/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	-0.324
2	C	-0.087
3	C	-0.089
4	C	-0.520
5	H	0.135
6	H	0.136
7	H	0.127
8	H	0.128
9	H	0.160
10	H	0.167
11	H	0.167

	x	y	z	Total
	-0.372	0.422	0.000	0.562
CHELPG
AIM
ESP

	x	y	z
x	7.697	-2.256	0.000
y	-2.256	8.897	0.000
z	0.000	0.000	3.223

<r²>	104.951
(<r²>)^1/2	10.245

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

using model chemistry: PBEPBE/6-31G

States and conformations

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