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	hartrees
Energy at 0K	-156.369973
Energy at 298.15K	-156.376190
HF Energy	-156.369973
Nuclear repulsion energy	108.319307

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	3168	10.88
2	A'	3083	3064	18.22
3	A'	3078	3059	23.96
4	A'	3059	3041	6.49
5	A'	3044	3026	11.22
6	A'	2933	2915	34.11
7	A'	1501	1492	1.98
8	A'	1451	1442	7.96
9	A'	1401	1393	15.81
10	A'	1333	1325	2.29
11	A'	1288	1280	1.96
12	A'	1242	1235	2.69
13	A'	1200	1192	1.48
14	A'	1117	1110	1.04
15	A'	949	943	4.68
16	A'	861	856	7.76
17	A'	493	489	0.76
18	A'	279	277	0.22
19	A"	2979	2961	16.66
20	A"	1388	1380	6.58
21	A"	974	968	6.81
22	A"	951	945	19.71
23	A"	779	774	49.10
24	A"	713	709	0.04
25	A"	524	521	6.52
26	A"	213	211	1.71
27	A"	149	149	0.96

Atom	x (Å)	y (Å)	z (Å)
C1	1.358	-1.436	0.000
C2	0.145	-0.750	0.000
C3	0.000	0.639	0.000
C4	-1.311	1.355	0.000
H5	2.315	-0.897	0.000
H6	1.394	-2.532	0.000
H7	-0.781	-1.351	0.000
H8	0.914	1.256	0.000
H9	-2.162	0.648	0.000
H10	-1.414	2.017	0.886
H11	-1.414	2.017	-0.886

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3934	2.4800	3.8615	1.0988	1.0963	2.1405	2.7285	4.0900	4.5157	4.5157
C2	1.3934		1.3968	2.5593	2.1748	2.1761	1.1041	2.1485	2.6971	3.2972	3.2972
C3	2.4800	1.3968		1.4936	2.7780	3.4640	2.1382	1.1028	2.1616	2.1640	2.1640
C4	3.8615	2.5593	1.4936		4.2680	4.7354	2.7573	2.2273	1.1059	1.1109	1.1109
H5	1.0988	2.1748	2.7780	4.2680		1.8765	3.1292	2.5682	4.7353	4.8144	4.8144
H6	1.0963	2.1761	3.4640	4.7354	1.8765		2.4752	3.8181	4.7702	5.4187	5.4187
H7	2.1405	1.1041	2.1382	2.7573	3.1292	2.4752		3.1099	2.4294	3.5396	3.5396
H8	2.7285	2.1485	1.1028	2.2273	2.5682	3.8181	3.1099		3.1352	2.6048	2.6048
H9	4.0900	2.6971	2.1616	1.1059	4.7353	4.7702	2.4294	3.1352		1.7937	1.7937
H10	4.5157	3.2972	2.1640	1.1109	4.8144	5.4187	3.5396	2.6048	1.7937		1.7721
H11	4.5157	3.2972	2.1640	1.1109	4.8144	5.4187	3.5396	2.6048	1.7937	1.7721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.454	C1	C2	H7	117.514
C2	C1	H5	121.090	C2	C1	H6	121.413
C2	C3	C4	124.582	C2	C3	H8	118.055
C3	C2	H7	117.032	C3	C4	H9	111.645
C3	C4	H10	111.533	C3	C4	H11	111.533
C4	C3	H8	117.364	H5	C1	H6	117.497
H9	C4	H10	108.028	H9	C4	H11	108.028
H10	C4	H11	105.809

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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	0.448
2	C	1.504
3	C	0.807
4	C	0.265
5	H	-0.536
6	H	-0.524
7	H	-0.792
8	H	-0.723
9	H	-0.281
10	H	-0.084
11	H	-0.084

	x	y	z	Total
	-0.418	0.506	0.000	0.656
CHELPG
AIM
ESP

	x	y	z
x	9.563	-2.687	0.000
y	-2.687	10.728	0.000
z	0.000	0.000	6.174

<r²>	105.309
(<r²>)^1/2	10.262

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

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