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	hartrees
Energy at 0K	-156.578956
Energy at 298.15K	-156.585171
HF Energy	-156.578956
Nuclear repulsion energy	109.560374

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3264	3120	10.78
2	A'	3165	3026	11.65
3	A'	3159	3020	29.48
4	A'	3142	3004	6.92
5	A'	3128	2990	11.91
6	A'	3030	2897	30.69
7	A'	1529	1462	1.16
8	A'	1518	1451	9.48
9	A'	1474	1409	16.86
10	A'	1414	1352	1.50
11	A'	1345	1286	0.57
12	A'	1296	1239	2.25
13	A'	1201	1148	0.38
14	A'	1151	1100	0.59
15	A'	997	954	4.63
16	A'	889	850	6.35
17	A'	515	492	0.68
18	A'	291	278	0.19
19	A"	3078	2943	18.61
20	A"	1480	1415	6.81
21	A"	1033	988	4.97
22	A"	1005	960	22.58
23	A"	797	762	50.37
24	A"	749	717	1.10
25	A"	533	510	6.65
26	A"	216	207	1.82
27	A"	76	73	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	1.357	-1.400	0.000
C2	0.148	-0.743	0.000
C3	0.000	0.627	0.000
C4	-1.315	1.328	0.000
H5	2.290	-0.851	0.000
H6	1.409	-2.479	0.000
H7	-0.756	-1.345	0.000
H8	0.894	1.242	0.000
H9	-2.142	0.618	0.000
H10	-1.417	1.972	0.877
H11	-1.417	1.972	-0.877

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3763	2.4397	3.8181	1.0822	1.0801	2.1142	2.6824	4.0394	4.4535	4.4535
C2	1.3763		1.3784	2.5350	2.1448	2.1455	1.0861	2.1207	2.6638	3.2539	3.2539
C3	2.4397	1.3784		1.4895	2.7257	3.4108	2.1123	1.0848	2.1420	2.1413	2.1413
C4	3.8181	2.5350	1.4895		4.2118	4.6803	2.7301	2.2102	1.0899	1.0931	1.0931
H5	1.0822	2.1448	2.7257	4.2118		1.8509	3.0859	2.5160	4.6690	4.7413	4.7413
H6	1.0801	2.1455	3.4108	4.6803	1.8509		2.4440	3.7564	4.7116	5.3443	5.3443
H7	2.1142	1.0861	2.1123	2.7301	3.0859	2.4440		3.0685	2.4028	3.4935	3.4935
H8	2.6824	2.1207	1.0848	2.2102	2.5160	3.7564	3.0685		3.0993	2.5775	2.5775
H9	4.0394	2.6638	2.1420	1.0899	4.6690	4.7116	2.4028	3.0993		1.7681	1.7681
H10	4.4535	3.2539	2.1413	1.0931	4.7413	5.3443	3.4935	2.5775	1.7681		1.7545
H11	4.4535	3.2539	2.1413	1.0931	4.7413	5.3443	3.4935	2.5775	1.7681	1.7545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.665	C1	C2	H7	117.839
C2	C1	H5	121.016	C2	C1	H6	121.248
C2	C3	C4	124.193	C2	C3	H8	118.363
C3	C2	H7	117.497	C3	C4	H9	111.349
C3	C4	H10	111.092	C3	C4	H11	111.092
C4	C3	H8	117.444	H5	C1	H6	117.736
H9	C4	H10	108.187	H9	C4	H11	108.187
H10	C4	H11	106.753

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

using model chemistry: wB97X-D/cc-pVTZ

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	-0.295
2	C	-0.079
3	C	-0.128
4	C	-0.233
5	H	0.112
6	H	0.115
7	H	0.124
8	H	0.119
9	H	0.085
10	H	0.090
11	H	0.090

	x	y	z	Total
	-0.353	0.418	0.000	0.547
CHELPG
AIM
ESP

	x	y	z
x	8.380	-2.300	0.000
y	-2.300	9.452	0.000
z	0.000	0.000	4.742

<r²>	102.939
(<r²>)^1/2	10.146

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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