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	hartrees
Energy at 0K	-155.546168
Energy at 298.15K	-155.552591
HF Energy	-155.546168
Nuclear repulsion energy	109.123398

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3374	3079	20.75
2	A'	3285	2998	51.43
3	A'	3282	2995	4.77
4	A'	3272	2986	8.10
5	A'	3224	2943	27.50
6	A'	3144	2870	43.88
7	A'	1626	1484	2.08
8	A'	1616	1475	5.83
9	A'	1587	1449	7.30
10	A'	1536	1401	1.16
11	A'	1438	1312	0.48
12	A'	1339	1222	1.32
13	A'	1240	1131	0.18
14	A'	1192	1088	0.16
15	A'	1061	968	1.86
16	A'	921	841	2.30
17	A'	528	482	0.42
18	A'	304	278	0.12
19	A"	3185	2907	42.37
20	A"	1595	1456	5.80
21	A"	1107	1010	0.09
22	A"	1018	929	32.25
23	A"	786	718	52.21
24	A"	749	684	0.06
25	A"	557	508	5.57
26	A"	221	202	1.88
27	A"	137	125	0.52

Atom	x (Å)	y (Å)	z (Å)
C1	1.366	-1.415	0.000
C2	0.146	-0.749	0.000
C3	0.000	0.633	0.000
C4	-1.321	1.342	0.000
H5	2.297	-0.875	0.000
H6	1.415	-2.489	0.000
H7	-0.752	-1.348	0.000
H8	0.889	1.243	0.000
H9	-2.149	0.640	0.000
H10	-1.424	1.981	0.875
H11	-1.424	1.981	-0.875

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3898	2.4616	3.8504	1.0763	1.0746	2.1188	2.7010	4.0720	4.4815	4.4815
C2	1.3898		1.3894	2.5549	2.1542	2.1529	1.0796	2.1266	2.6831	3.2688	3.2688
C3	2.4616	1.3894		1.4998	2.7473	3.4269	2.1187	1.0790	2.1490	2.1473	2.1473
C4	3.8504	2.5549	1.4998		4.2434	4.7076	2.7502	2.2130	1.0852	1.0882	1.0882
H5	1.0763	2.1542	2.7473	4.2434		1.8394	3.0851	2.5431	4.6969	4.7712	4.7712
H6	1.0746	2.1529	3.4269	4.7076	1.8394		2.4481	3.7689	4.7424	5.3668	5.3668
H7	2.1188	1.0796	2.1187	2.7502	3.0851	2.4481		3.0676	2.4305	3.5076	3.5076
H8	2.7010	2.1266	1.0790	2.2130	2.5431	3.7689	3.0676		3.0977	2.5806	2.5806
H9	4.0720	2.6831	2.1490	1.0852	4.6969	4.7424	2.4305	3.0977		1.7578	1.7578
H10	4.4815	3.2688	2.1473	1.0882	4.7712	5.3668	3.5076	2.5806	1.7578		1.7494
H11	4.4815	3.2688	2.1473	1.0882	4.7712	5.3668	3.5076	2.5806	1.7578	1.7494

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.686	C1	C2	H7	117.646
C2	C1	H5	121.217	C2	C1	H6	121.228
C2	C3	C4	124.285	C2	C3	H8	118.432
C3	C2	H7	117.668	C3	C4	H9	111.462
C3	C4	H10	111.140	C3	C4	H11	111.140
C4	C3	H8	117.282	H5	C1	H6	117.555
H9	C4	H10	107.958	H9	C4	H11	107.958
H10	C4	H11	106.993

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

using model chemistry: ROHF/6-311G**

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	-0.182
2	C	-0.143
3	C	-0.155
4	C	-0.205
5	H	0.103
6	H	0.110
7	H	0.091
8	H	0.094
9	H	0.090
10	H	0.099
11	H	0.099

	x	y	z	Total
	-0.201	0.234	0.000	0.308
CHELPG
AIM
ESP

<r²>	104.013
(<r²>)^1/2	10.199

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

using model chemistry: ROHF/6-311G**

States and conformations

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