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	hartrees
Energy at 0K	-156.447120
Energy at 298.15K	-156.453416
HF Energy	-156.264787
Nuclear repulsion energy	109.404905

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3275	3126	10.85
2	A'	3176	3031	17.95
3	A'	3170	3026	22.85
4	A'	3154	3010	5.51
5	A'	3127	2985	14.70
6	A'	3033	2894	31.56
7	A'	1534	1464	5.06
8	A'	1530	1460	3.86
9	A'	1493	1424	15.59
10	A'	1431	1366	1.40
11	A'	1360	1298	0.70
12	A'	1302	1243	1.88
13	A'	1198	1143	0.56
14	A'	1151	1099	0.67
15	A'	1007	961	4.30
16	A'	892	851	5.46
17	A'	513	489	0.63
18	A'	291	278	0.20
19	A"	3077	2936	20.64
20	A"	1487	1419	7.35
21	A"	1037	990	0.52
22	A"	987	942	34.45
23	A"	747	713	47.51
24	A"	720	687	7.15
25	A"	537	512	6.77
26	A"	214	204	1.82
27	A"	142	136	0.94

Atom	x (Å)	y (Å)	z (Å)
C1	1.358	-1.410	0.000
C2	0.149	-0.743	0.000
C3	0.000	0.630	0.000
C4	-1.315	1.335	0.000
H5	2.294	-0.868	0.000
H6	1.404	-2.489	0.000
H7	-0.757	-1.343	0.000
H8	0.895	1.244	0.000
H9	-2.144	0.628	0.000
H10	-1.421	1.980	0.877
H11	-1.421	1.980	-0.877

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3805	2.4508	3.8310	1.0818	1.0796	2.1161	2.6947	4.0518	4.4704	4.4704
C2	1.3805		1.3815	2.5418	2.1483	2.1502	1.0867	2.1230	2.6719	3.2636	3.2636
C3	2.4508	1.3815		1.4917	2.7396	3.4206	2.1132	1.0854	2.1444	2.1472	2.1472
C4	3.8310	2.5418	1.4917		4.2277	4.6919	2.7348	2.2115	1.0901	1.0939	1.0939
H5	1.0818	2.1483	2.7396	4.2277		1.8487	3.0878	2.5336	4.6833	4.7622	4.7622
H6	1.0796	2.1502	3.4206	4.6919	1.8487		2.4470	3.7679	4.7230	5.3595	5.3595
H7	2.1161	1.0867	2.1132	2.7348	3.0878	2.4470		3.0697	2.4095	3.5002	3.5002
H8	2.6947	2.1230	1.0854	2.2115	2.5336	3.7679	3.0697		3.1012	2.5831	2.5831
H9	4.0518	2.6719	2.1444	1.0901	4.6833	4.7230	2.4095	3.1012		1.7670	1.7670
H10	4.4704	3.2636	2.1472	1.0939	4.7622	5.3595	3.5002	2.5831	1.7670		1.7533
H11	4.4704	3.2636	2.1472	1.0939	4.7622	5.3595	3.5002	2.5831	1.7670	1.7533

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.085	C1	C2	H7	117.632
C2	C1	H5	121.023	C2	C1	H6	121.382
C2	C3	C4	124.378	C2	C3	H8	118.278
C3	C2	H7	117.283	C3	C4	H9	111.369
C3	C4	H10	111.356	C3	C4	H11	111.356
C4	C3	H8	117.344	H5	C1	H6	117.595
H9	C4	H10	108.012	H9	C4	H11	108.012
H10	C4	H11	106.525

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

using model chemistry: B2PLYP/TZVP

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	-0.270
2	C	-0.091
3	C	-0.068
4	C	-0.369
5	H	0.108
6	H	0.109
7	H	0.107
8	H	0.117
9	H	0.118
10	H	0.119
11	H	0.119

	x	y	z	Total
	-0.352	0.394	0.000	0.529
CHELPG
AIM
ESP

	x	y	z
x	8.181	-2.288	0.000
y	-2.288	9.351	0.000
z	0.000	0.000	4.903

<r²>	103.588
(<r²>)^1/2	10.178

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

using model chemistry: B2PLYP/TZVP

States and conformations

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