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	hartrees
Energy at 0K	-156.644548
Energy at 298.15K	-156.650883
HF Energy	-156.644548
Nuclear repulsion energy	109.353004

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	3128	10.59
2	A'	3141	3039	14.05
3	A'	3133	3031	24.71
4	A'	3114	3013	5.55
5	A'	3087	2986	13.70
6	A'	2996	2899	33.58
7	A'	1527	1477	0.96
8	A'	1512	1463	7.15
9	A'	1476	1428	15.78
10	A'	1411	1365	1.32
11	A'	1347	1303	1.55
12	A'	1286	1244	2.20
13	A'	1207	1168	1.06
14	A'	1139	1102	0.90
15	A'	996	964	4.04
16	A'	882	854	6.80
17	A'	507	491	0.65
18	A'	288	279	0.22
19	A"	3026	2928	18.90
20	A"	1473	1425	6.14
21	A"	1031	998	2.04
22	A"	994	961	24.92
23	A"	802	776	51.01
24	A"	742	718	0.06
25	A"	546	529	6.21
26	A"	217	210	1.75
27	A"	148	143	0.75

Atom	x (Å)	y (Å)	z (Å)
C1	1.353	-1.418	0.000
C2	0.149	-0.744	0.000
C3	0.000	0.631	0.000
C4	-1.311	1.340	0.000
H5	2.294	-0.882	0.000
H6	1.394	-2.497	0.000
H7	-0.760	-1.341	0.000
H8	0.896	1.243	0.000
H9	-2.146	0.640	0.000
H10	-1.414	1.990	0.875
H11	-1.414	1.990	-0.875

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3801	2.4549	3.8345	1.0822	1.0799	2.1144	2.6998	4.0600	4.4758	4.4758
C2	1.3801		1.3826	2.5445	2.1494	2.1502	1.0870	2.1231	2.6804	3.2682	3.2682
C3	2.4549	1.3826		1.4905	2.7478	3.4240	2.1126	1.0856	2.1465	2.1476	2.1476
C4	3.8345	2.5445	1.4905		4.2347	4.6947	2.7372	2.2090	1.0903	1.0948	1.0948
H5	1.0822	2.1494	2.7478	4.2347		1.8481	3.0877	2.5438	4.6941	4.7709	4.7709
H6	1.0799	2.1502	3.4240	4.6947	1.8481		2.4445	3.7730	4.7305	5.3647	5.3647
H7	2.1144	1.0870	2.1126	2.7372	3.0877	2.4445		3.0690	2.4182	3.5052	3.5052
H8	2.6998	2.1231	1.0856	2.2090	2.5438	3.7730	3.0690		3.1019	2.5806	2.5806
H9	4.0600	2.6804	2.1465	1.0903	4.6941	4.7305	2.4182	3.1019		1.7676	1.7676
H10	4.4758	3.2682	2.1476	1.0948	4.7709	5.3647	3.5052	2.5806	1.7676		1.7507
H11	4.4758	3.2682	2.1476	1.0948	4.7709	5.3647	3.5052	2.5806	1.7676	1.7507

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.400	C1	C2	H7	117.479
C2	C1	H5	121.134	C2	C1	H6	121.394
C2	C3	C4	124.618	C2	C3	H8	118.175
C3	C2	H7	117.122	C3	C4	H9	111.612
C3	C4	H10	111.422	C3	C4	H11	111.422
C4	C3	H8	117.208	H5	C1	H6	117.472
H9	C4	H10	107.984	H9	C4	H11	107.984
H10	C4	H11	106.173

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

using model chemistry: B3LYP/aug-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	-0.913
2	C	0.010
3	C	-0.110
4	C	-0.614
5	H	0.222
6	H	0.308
7	H	0.233
8	H	0.228
9	H	0.238
10	H	0.199
11	H	0.199

	x	y	z	Total
	-0.383	0.461	0.000	0.599
CHELPG
AIM
ESP

	x	y	z
x	9.067	-2.476	0.000
y	-2.476	10.165	0.000
z	0.000	0.000	5.977

<r²>	103.765
(<r²>)^1/2	10.187

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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