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	hartrees
Energy at 0K	-155.684433
Energy at 298.15K	-155.690824
HF Energy	-155.684433
Nuclear repulsion energy	109.105992

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3283	3134	10.51
2	A'	3188	3043	30.02
3	A'	3184	3039	3.32
4	A'	3166	3022	3.33
5	A'	3140	2998	9.96
6	A'	3042	2904	22.36
7	A'	1569	1497	9.09
8	A'	1548	1478	1.93
9	A'	1521	1452	13.06
10	A'	1463	1396	8.15
11	A'	1388	1325	0.26
12	A'	1319	1259	1.65
13	A'	1236	1180	0.55
14	A'	1159	1106	0.12
15	A'	1039	992	9.88
16	A'	900	859	4.61
17	A'	524	500	0.51
18	A'	297	283	0.18
19	A"	3088	2947	17.61
20	A"	1545	1475	10.43
21	A"	1071	1022	7.22
22	A"	1010	964	26.38
23	A"	814	777	76.13
24	A"	752	718	0.05
25	A"	551	526	6.81
26	A"	221	211	2.43
27	A"	146	139	1.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.369	-1.404	0.000
C2	0.153	-0.744	0.000
C3	0.000	0.634	0.000
C4	-1.328	1.327	0.000
H5	2.304	-0.854	0.000
H6	1.425	-2.486	0.000
H7	-0.754	-1.346	0.000
H8	0.890	1.259	0.000
H9	-2.150	0.605	0.000
H10	-1.438	1.972	0.882
H11	-1.438	1.972	-0.882

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3836	2.4548	3.8382	1.0848	1.0828	2.1236	2.7057	4.0522	4.4789	4.4789
C2	1.3836		1.3858	2.5459	2.1535	2.1568	1.0889	2.1339	2.6690	3.2693	3.2693
C3	2.4548	1.3858		1.4980	2.7421	3.4292	2.1187	1.0878	2.1503	2.1541	2.1541
C4	3.8382	2.5459	1.4980		4.2360	4.7026	2.7345	2.2190	1.0944	1.0986	1.0986
H5	1.0848	2.1535	2.7421	4.2360		1.8533	3.0971	2.5419	4.6866	4.7717	4.7717
H6	1.0828	2.1568	3.4292	4.7026	1.8533		2.4587	3.7824	4.7257	5.3713	5.3713
H7	2.1236	1.0889	2.1187	2.7345	3.0971	2.4587		3.0806	2.3995	3.5016	3.5016
H8	2.7057	2.1339	1.0878	2.2190	2.5419	3.7824	3.0806		3.1097	2.5904	2.5904
H9	4.0522	2.6690	2.1503	1.0944	4.6866	4.7257	2.3995	3.1097		1.7760	1.7760
H10	4.4789	3.2693	2.1541	1.0986	4.7717	5.3713	3.5016	2.5904	1.7760		1.7647
H11	4.4789	3.2693	2.1541	1.0986	4.7717	5.3713	3.5016	2.5904	1.7760	1.7647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.847	C1	C2	H7	117.888
C2	C1	H5	121.004	C2	C1	H6	121.478
C2	C3	C4	123.921	C2	C3	H8	118.746
C3	C2	H7	117.265	C3	C4	H9	111.129
C3	C4	H10	111.177	C3	C4	H11	111.177
C4	C3	H8	117.333	H5	C1	H6	117.518
H9	C4	H10	108.161	H9	C4	H11	108.161
H10	C4	H11	106.863

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

using model chemistry: mPW1PW91/3-21G

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	-0.417
2	C	-0.243
3	C	-0.186
4	C	-0.681
5	H	0.208
6	H	0.212
7	H	0.213
8	H	0.210
9	H	0.223
10	H	0.230
11	H	0.230

	x	y	z	Total
	-0.299	0.348	0.000	0.459
CHELPG
AIM
ESP

	x	y	z
x	7.036	-1.990	0.000
y	-1.990	8.054	0.000
z	0.000	0.000	2.827

<r²>	103.339
(<r²>)^1/2	10.166

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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