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	hartrees
Energy at 0K	-155.628453
Energy at 298.15K	-155.634724
HF Energy	-155.628453
Nuclear repulsion energy	108.146007

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3155	16.34
2	A'	3082	3065	18.12
3	A'	3074	3057	26.82
4	A'	3051	3035	4.77
5	A'	3027	3010	12.89
6	A'	2934	2917	30.42
7	A'	1530	1522	6.46
8	A'	1510	1502	1.59
9	A'	1480	1471	11.18
10	A'	1421	1413	2.96
11	A'	1351	1343	1.59
12	A'	1274	1267	1.63
13	A'	1214	1207	0.69
14	A'	1112	1106	0.17
15	A'	1011	1005	7.80
16	A'	866	861	5.13
17	A'	505	503	0.55
18	A'	288	286	0.15
19	A"	2959	2943	25.69
20	A"	1507	1499	7.03
21	A"	1035	1029	4.36
22	A"	976	971	21.59
23	A"	768	764	59.10
24	A"	719	715	0.05
25	A"	533	530	5.67
26	A"	214	212	1.66
27	A"	147	147	1.14

Atom	x (Å)	y (Å)	z (Å)
C1	1.377	-1.423	0.000
C2	0.156	-0.750	0.000
C3	0.000	0.639	0.000
C4	-1.337	1.344	0.000
H5	2.323	-0.877	0.000
H6	1.427	-2.513	0.000
H7	-0.759	-1.355	0.000
H8	0.897	1.269	0.000
H9	-2.169	0.621	0.000
H10	-1.448	1.997	0.888
H11	-1.448	1.997	-0.888

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3945	2.4804	3.8768	1.0926	1.0905	2.1378	2.7354	4.0934	4.5241	4.5241
C2	1.3945		1.3983	2.5723	2.1710	2.1732	1.0973	2.1511	2.6993	3.3026	3.3026
C3	2.4804	1.3983		1.5118	2.7745	3.4603	2.1341	1.0959	2.1693	2.1742	2.1742
C4	3.8768	2.5723	1.5118		4.2820	4.7455	2.7603	2.2354	1.1025	1.1077	1.1077
H5	1.0926	2.1710	2.7745	4.2820		1.8651	3.1197	2.5773	4.7357	4.8238	4.8238
H6	1.0905	2.1732	3.4603	4.7455	1.8651		2.4744	3.8192	4.7701	5.4215	5.4215
H7	2.1378	1.0973	2.1341	2.7603	3.1197	2.4744		3.1033	2.4270	3.5353	3.5353
H8	2.7354	2.1511	1.0959	2.2354	2.5773	3.8192	3.1033		3.1339	2.6103	2.6103
H9	4.0934	2.6993	2.1693	1.1025	4.7357	4.7701	2.4270	3.1339		1.7900	1.7900
H10	4.5241	3.3026	2.1742	1.1077	4.8238	5.4215	3.5353	2.6103	1.7900		1.7762
H11	4.5241	3.3026	2.1742	1.1077	4.8238	5.4215	3.5353	2.6103	1.7900	1.7762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.277	C1	C2	H7	117.683
C2	C1	H5	121.124	C2	C1	H6	121.501
C2	C3	C4	124.194	C2	C3	H8	118.681
C3	C2	H7	117.040	C3	C4	H9	111.196
C3	C4	H10	111.263	C3	C4	H11	111.263
C4	C3	H8	117.125	H5	C1	H6	117.375
H9	C4	H10	108.172	H9	C4	H11	108.172
H10	C4	H11	106.587

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

using model chemistry: BLYP/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	-0.345
2	C	-0.172
3	C	-0.134
4	C	-0.571
5	H	0.165
6	H	0.168
7	H	0.160
8	H	0.160
9	H	0.185
10	H	0.192
11	H	0.192

	x	y	z	Total
	-0.335	0.370	0.000	0.499
CHELPG
AIM
ESP

	x	y	z
x	7.394	-2.213	0.000
y	-2.213	8.495	0.000
z	0.000	0.000	2.878

<r²>	105.198
(<r²>)^1/2	10.257

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

using model chemistry: BLYP/3-21G

States and conformations

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