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	hartrees
Energy at 0K	-156.487739
Energy at 298.15K	-156.493955
HF Energy	-156.487739
Nuclear repulsion energy	107.961026

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3168	15.24
2	A'	3061	3066	15.53
3	A'	3053	3058	35.29
4	A'	3034	3039	8.57
5	A'	3015	3020	12.65
6	A'	2911	2916	39.51
7	A'	1491	1493	2.23
8	A'	1452	1454	5.02
9	A'	1409	1412	12.47
10	A'	1350	1353	0.28
11	A'	1292	1294	2.61
12	A'	1242	1244	2.29
13	A'	1197	1199	1.24
14	A'	1109	1111	0.67
15	A'	959	961	4.76
16	A'	859	861	6.93
17	A'	493	494	0.72
18	A'	280	281	0.15
19	A"	2941	2946	24.97
20	A"	1401	1404	4.65
21	A"	986	987	5.34
22	A"	965	967	9.61
23	A"	759	760	33.50
24	A"	719	720	0.55
25	A"	529	530	3.39
26	A"	213	214	0.93
27	A"	150	150	1.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.363	-1.442	0.000
C2	0.148	-0.754	0.000
C3	0.000	0.639	0.000
C4	-1.317	1.361	0.000
H5	2.322	-0.902	0.000
H6	1.396	-2.540	0.000
H7	-0.779	-1.356	0.000
H8	0.914	1.258	0.000
H9	-2.175	0.659	0.000
H10	-1.420	2.027	0.888
H11	-1.420	2.027	-0.888

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3958	2.4873	3.8779	1.1006	1.0980	2.1432	2.7375	4.1150	4.5352	4.5352
C2	1.3958		1.4003	2.5729	2.1785	2.1784	1.1055	2.1529	2.7197	3.3138	3.3138
C3	2.4873	1.4003		1.5022	2.7868	3.4713	2.1410	1.1044	2.1756	2.1755	2.1755
C4	3.8779	2.5729	1.5022		4.2855	4.7513	2.7694	2.2337	1.1087	1.1145	1.1145
H5	1.1006	2.1785	2.7868	4.2855		1.8808	3.1336	2.5789	4.7607	4.8346	4.8346
H6	1.0980	2.1784	3.4713	4.7513	1.8808		2.4761	3.8284	4.7944	5.4381	5.4381
H7	2.1432	1.1055	2.1410	2.7694	3.1336	2.4761		3.1144	2.4515	3.5555	3.5555
H8	2.7375	2.1529	1.1044	2.2337	2.5789	3.8284	3.1144		3.1472	2.6131	2.6131
H9	4.1150	2.7197	2.1756	1.1087	4.7607	4.7944	2.4515	3.1472		1.7970	1.7970
H10	4.5352	3.3138	2.1755	1.1145	4.8346	5.4381	3.5555	2.6131	1.7970		1.7751
H11	4.5352	3.3138	2.1755	1.1145	4.8346	5.4381	3.5555	2.6131	1.7970	1.7751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.636	C1	C2	H7	117.460
C2	C1	H5	121.086	C2	C1	H6	121.286
C2	C3	C4	124.822	C2	C3	H8	118.048
C3	C2	H7	116.904	C3	C4	H9	111.989
C3	C4	H10	111.627	C3	C4	H11	111.627
C4	C3	H8	117.129	H5	C1	H6	117.628
H9	C4	H10	107.857	H9	C4	H11	107.857
H10	C4	H11	105.571

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

using model chemistry: BLYP/cc-pVDZ

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	0.035
2	C	0.016
3	C	-0.053
4	C	0.055
5	H	-0.009
6	H	-0.001
7	H	-0.052
8	H	-0.044
9	H	0.004
10	H	0.024
11	H	0.024

	x	y	z	Total
	-0.379	0.429	0.000	0.572
CHELPG
AIM
ESP

	x	y	z
x	8.421	-2.412	0.000
y	-2.412	9.600	0.000
z	0.000	0.000	3.828

<r²>	105.775
(<r²>)^1/2	10.285

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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