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	hartrees
Energy at 0K	-156.563213
Energy at 298.15K	-156.569473
HF Energy	-156.563213
Nuclear repulsion energy	109.294301

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3258	3116	12.80
2	A'	3159	3021	15.17
3	A'	3154	3017	30.34
4	A'	3138	3001	8.62
5	A'	3123	2987	13.24
6	A'	3025	2893	32.79
7	A'	1528	1461	2.44
8	A'	1515	1449	8.73
9	A'	1474	1410	17.24
10	A'	1413	1352	1.74
11	A'	1342	1283	0.34
12	A'	1293	1236	2.07
13	A'	1199	1147	0.45
14	A'	1149	1099	0.42
15	A'	997	953	5.28
16	A'	889	850	5.81
17	A'	514	492	0.66
18	A'	293	280	0.18
19	A"	3076	2942	22.76
20	A"	1479	1415	8.43
21	A"	1030	985	5.45
22	A"	1000	957	24.23
23	A"	790	755	55.90
24	A"	744	711	0.62
25	A"	538	515	6.95
26	A"	218	208	1.95
27	A"	104	99	0.95

Atom	x (Å)	y (Å)	z (Å)
C1	1.360	-1.404	0.000
C2	0.148	-0.745	0.000
C3	0.000	0.629	0.000
C4	-1.317	1.332	0.000
H5	2.295	-0.854	0.000
H6	1.412	-2.486	0.000
H7	-0.759	-1.348	0.000
H8	0.896	1.245	0.000
H9	-2.148	0.621	0.000
H10	-1.420	1.977	0.880
H11	-1.420	1.977	-0.880

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3797	2.4461	3.8277	1.0849	1.0829	2.1194	2.6897	4.0504	4.4649	4.4649
C2	1.3797		1.3820	2.5414	2.1501	2.1512	1.0889	2.1264	2.6714	3.2622	3.2622
C3	2.4461	1.3820		1.4928	2.7328	3.4198	2.1178	1.0877	2.1476	2.1466	2.1466
C4	3.8277	2.5414	1.4928		4.2222	4.6924	2.7374	2.2151	1.0927	1.0959	1.0959
H5	1.0849	2.1501	2.7328	4.2222		1.8554	3.0936	2.5229	4.6815	4.7534	4.7534
H6	1.0829	2.1512	3.4198	4.6924	1.8554		2.4505	3.7665	4.7248	5.3582	5.3582
H7	2.1194	1.0889	2.1178	2.7374	3.0936	2.4505		3.0766	2.4101	3.5026	3.5026
H8	2.6897	2.1264	1.0877	2.2151	2.5229	3.7665	3.0766		3.1072	2.5838	2.5838
H9	4.0504	2.6714	2.1476	1.0927	4.6815	4.7248	2.4101	3.1072		1.7721	1.7721
H10	4.4649	3.2622	2.1466	1.0959	4.7534	5.3582	3.5026	2.5838	1.7721		1.7592
H11	4.4649	3.2622	2.1466	1.0959	4.7534	5.3582	3.5026	2.5838	1.7721	1.7592

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.681	C1	C2	H7	117.825
C2	C1	H5	121.011	C2	C1	H6	121.277
C2	C3	C4	124.218	C2	C3	H8	118.366
C3	C2	H7	117.494	C3	C4	H9	111.390
C3	C4	H10	111.116	C3	C4	H11	111.116
C4	C3	H8	117.417	H5	C1	H6	117.712
H9	C4	H10	108.131	H9	C4	H11	108.131
H10	C4	H11	106.771

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

using model chemistry: wB97X-D/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	-0.242
2	C	-0.123
3	C	-0.166
4	C	-0.305
5	H	0.117
6	H	0.124
7	H	0.106
8	H	0.114
9	H	0.117
10	H	0.129
11	H	0.129

	x	y	z	Total
	-0.337	0.390	0.000	0.515
CHELPG
AIM
ESP

	x	y	z
x	7.996	-2.240	0.000
y	-2.240	9.113	0.000
z	0.000	0.000	4.137

<r²>	103.319
(<r²>)^1/2	10.165

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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