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	hartrees
Energy at 0K	-156.434426
Energy at 298.15K	-156.440755
HF Energy	-156.251526
Nuclear repulsion energy	109.179624

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3266	3266	13.01
2	A'	3166	3166	20.15
3	A'	3161	3161	23.58
4	A'	3146	3146	6.78
5	A'	3121	3121	15.22
6	A'	3026	3026	33.12
7	A'	1530	1530	5.85
8	A'	1522	1522	2.92
9	A'	1488	1488	15.79
10	A'	1425	1425	1.33
11	A'	1352	1352	0.52
12	A'	1296	1296	1.99
13	A'	1192	1192	0.41
14	A'	1149	1149	0.43
15	A'	1000	1000	4.43
16	A'	890	890	5.11
17	A'	509	509	0.68
18	A'	289	289	0.19
19	A"	3070	3070	24.45
20	A"	1489	1489	7.01
21	A"	1037	1037	2.07
22	A"	1000	1000	27.69
23	A"	778	778	50.68
24	A"	737	737	0.34
25	A"	547	547	5.82
26	A"	219	219	1.74
27	A"	147	147	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	1.360	-1.414	0.000
C2	0.149	-0.745	0.000
C3	0.000	0.631	0.000
C4	-1.317	1.338	0.000
H5	2.297	-0.870	0.000
H6	1.408	-2.494	0.000
H7	-0.760	-1.345	0.000
H8	0.897	1.245	0.000
H9	-2.149	0.631	0.000
H10	-1.422	1.986	0.878
H11	-1.422	1.986	-0.878

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3835	2.4560	3.8396	1.0836	1.0814	2.1209	2.6991	4.0611	4.4798	4.4798
C2	1.3835		1.3846	2.5477	2.1518	2.1548	1.0884	2.1266	2.6781	3.2707	3.2707
C3	2.4560	1.3846		1.4949	2.7438	3.4277	2.1171	1.0872	2.1487	2.1514	2.1514
C4	3.8396	2.5477	1.4949		4.2352	4.7025	2.7407	2.2162	1.0919	1.0959	1.0959
H5	1.0836	2.1518	2.7438	4.2352		1.8523	3.0934	2.5360	4.6920	4.7703	4.7703
H6	1.0814	2.1548	3.4277	4.7025	1.8523		2.4531	3.7741	4.7342	5.3710	5.3710
H7	2.1209	1.0884	2.1171	2.7407	3.0934	2.4531		3.0747	2.4152	3.5075	3.5075
H8	2.6991	2.1266	1.0872	2.2162	2.5360	3.7741	3.0747		3.1072	2.5882	2.5882
H9	4.0611	2.6781	2.1487	1.0919	4.6920	4.7342	2.4152	3.1072		1.7704	1.7704
H10	4.4798	3.2707	2.1514	1.0959	4.7703	5.3710	3.5075	2.5882	1.7704		1.7563
H11	4.4798	3.2707	2.1514	1.0959	4.7703	5.3710	3.5075	2.5882	1.7704	1.7563

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.061	C1	C2	H7	117.684
C2	C1	H5	120.950	C2	C1	H6	121.408
C2	C3	C4	124.406	C2	C3	H8	118.220
C3	C2	H7	117.256	C3	C4	H9	111.369
C3	C4	H10	111.342	C3	C4	H11	111.342
C4	C3	H8	117.374	H5	C1	H6	117.642
H9	C4	H10	108.035	H9	C4	H11	108.035
H10	C4	H11	106.506

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	-0.206
2	C	-0.115
3	C	-0.141
4	C	-0.274
5	H	0.102
6	H	0.109
7	H	0.089
8	H	0.096
9	H	0.105
10	H	0.117
11	H	0.117

	x	y	z	Total
	-0.319	0.357	0.000	0.478
CHELPG
AIM
ESP

	x	y	z
x	7.945	-2.210	0.000
y	-2.210	9.055	0.000
z	0.000	0.000	4.112

<r²>	103.803
(<r²>)^1/2	10.188

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)