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	hartrees
Energy at 0K	-156.482919
Energy at 298.15K	-156.489123
HF Energy	-156.482919
Nuclear repulsion energy	108.179539

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3148	19.14
2	A'	3086	3061	14.33
3	A'	3067	3042	41.54
4	A'	3045	3021	12.05
5	A'	3026	3002	15.01
6	A'	2927	2903	41.71
7	A'	1514	1502	1.40
8	A'	1497	1485	4.24
9	A'	1464	1452	12.27
10	A'	1400	1389	0.74
11	A'	1324	1313	2.64
12	A'	1261	1251	1.70
13	A'	1211	1201	0.89
14	A'	1118	1109	0.12
15	A'	979	971	4.92
16	A'	867	860	5.53
17	A'	493	489	0.72
18	A'	280	278	0.12
19	A"	2955	2931	30.71
20	A"	1466	1454	4.73
21	A"	1008	1000	1.99
22	A"	974	966	14.18
23	A"	750	744	40.48
24	A"	714	709	1.95
25	A"	531	527	4.10
26	A"	213	211	0.98
27	A"	152	151	0.87

Atom	x (Å)	y (Å)	z (Å)
C1	1.368	-1.435	0.000
C2	0.149	-0.753	0.000
C3	0.000	0.638	0.000
C4	-1.324	1.358	0.000
H5	2.320	-0.895	0.000
H6	1.412	-2.526	0.000
H7	-0.769	-1.356	0.000
H8	0.906	1.257	0.000
H9	-2.170	0.651	0.000
H10	-1.430	2.014	0.885
H11	-1.430	2.014	-0.885

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3966	2.4836	3.8794	1.0938	1.0921	2.1385	2.7314	4.1078	4.5290	4.5290
C2	1.3966		1.3989	2.5746	2.1748	2.1765	1.0983	2.1476	2.7118	3.3072	3.3072
C3	2.4836	1.3989		1.5073	2.7803	3.4646	2.1366	1.0971	2.1703	2.1734	2.1734
C4	3.8794	2.5746	1.5073		4.2840	4.7511	2.7701	2.2320	1.1024	1.1070	1.1070
H5	1.0938	2.1748	2.7803	4.2840		1.8667	3.1225	2.5750	4.7487	4.8278	4.8278
H6	1.0921	2.1765	3.4646	4.7511	1.8667		2.4749	3.8168	4.7884	5.4292	5.4292
H7	2.1385	1.0983	2.1366	2.7701	3.1225	2.4749		3.1032	2.4481	3.5466	3.5466
H8	2.7314	2.1476	1.0971	2.2320	2.5750	3.8168	3.1032		3.1349	2.6101	2.6101
H9	4.1078	2.7118	2.1703	1.1024	4.7487	4.7884	2.4481	3.1349		1.7857	1.7857
H10	4.5290	3.3072	2.1734	1.1070	4.8278	5.4292	3.5466	2.6101	1.7857		1.7702
H11	4.5290	3.3072	2.1734	1.1070	4.8278	5.4292	3.5466	2.6101	1.7857	1.7702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.355	C1	C2	H7	117.504
C2	C1	H5	121.202	C2	C1	H6	121.510
C2	C3	C4	124.682	C2	C3	H8	118.228
C3	C2	H7	117.141	C3	C4	H9	111.588
C3	C4	H10	111.558	C3	C4	H11	111.558
C4	C3	H8	117.090	H5	C1	H6	117.288
H9	C4	H10	107.850	H9	C4	H11	107.850
H10	C4	H11	106.179

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

using model chemistry: BLYP/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	-0.315
2	C	-0.027
3	C	-0.068
4	C	-0.453
5	H	0.119
6	H	0.122
7	H	0.094
8	H	0.100
9	H	0.140
10	H	0.144
11	H	0.144

	x	y	z	Total
	-0.339	0.377	0.000	0.507
CHELPG
AIM
ESP

	x	y	z
x	7.815	-2.293	0.000
y	-2.293	9.020	0.000
z	0.000	0.000	3.383

<r²>	105.247
(<r²>)^1/2	10.259

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

using model chemistry: BLYP/6-31G*

States and conformations

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