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	hartrees
Energy at 0K	-156.562229
Energy at 298.15K	-156.568536
HF Energy	-156.562229
Nuclear repulsion energy	109.220243

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3246	3126	12.18
2	A'	3148	3032	24.69
3	A'	3144	3028	18.96
4	A'	3126	3010	7.66
5	A'	3107	2993	13.57
6	A'	3007	2896	32.71
7	A'	1528	1472	3.17
8	A'	1505	1449	7.48
9	A'	1469	1414	17.03
10	A'	1402	1350	1.91
11	A'	1336	1286	0.49
12	A'	1282	1235	2.09
13	A'	1209	1164	0.58
14	A'	1144	1101	0.47
15	A'	988	951	5.94
16	A'	884	851	5.78
17	A'	504	486	0.70
18	A'	285	274	0.18
19	A"	3051	2939	22.00
20	A"	1467	1413	8.22
21	A"	1021	983	4.45
22	A"	988	952	25.11
23	A"	787	758	54.01
24	A"	737	709	0.20
25	A"	543	523	6.23
26	A"	218	210	1.92
27	A"	147	142	0.93

Atom	x (Å)	y (Å)	z (Å)
C1	1.354	-1.419	0.000
C2	0.147	-0.745	0.000
C3	0.000	0.632	0.000
C4	-1.310	1.341	0.000
H5	2.296	-0.880	0.000
H6	1.396	-2.501	0.000
H7	-0.765	-1.343	0.000
H8	0.900	1.245	0.000
H9	-2.148	0.640	0.000
H10	-1.413	1.992	0.878
H11	-1.413	1.992	-0.878

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3818	2.4569	3.8358	1.0854	1.0833	2.1197	2.7018	4.0619	4.4789	4.4789
C2	1.3818		1.3845	2.5450	2.1531	2.1549	1.0903	2.1273	2.6806	3.2708	3.2708
C3	2.4569	1.3845		1.4898	2.7492	3.4298	2.1172	1.0889	2.1480	2.1493	2.1493
C4	3.8358	2.5450	1.4898		4.2355	4.6998	2.7391	2.2118	1.0931	1.0976	1.0976
H5	1.0854	2.1531	2.7492	4.2355		1.8541	3.0955	2.5427	4.6969	4.7730	4.7730
H6	1.0833	2.1549	3.4298	4.6998	1.8541		2.4516	3.7787	4.7356	5.3715	5.3715
H7	2.1197	1.0903	2.1172	2.7391	3.0955	2.4516		3.0766	2.4174	3.5089	3.5089
H8	2.7018	2.1273	1.0889	2.2118	2.5427	3.7787	3.0766		3.1072	2.5846	2.5846
H9	4.0619	2.6806	2.1480	1.0931	4.6969	4.7356	2.4174	3.1072		1.7717	1.7717
H10	4.4789	3.2708	2.1493	1.0976	4.7730	5.3715	3.5089	2.5846	1.7717		1.7560
H11	4.4789	3.2708	2.1493	1.0976	4.7730	5.3715	3.5089	2.5846	1.7717	1.7560

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.285	C1	C2	H7	117.577
C2	C1	H5	121.079	C2	C1	H6	121.416
C2	C3	C4	124.565	C2	C3	H8	118.164
C3	C2	H7	117.137	C3	C4	H9	111.602
C3	C4	H10	111.430	C3	C4	H11	111.430
C4	C3	H8	117.271	H5	C1	H6	117.505
H9	C4	H10	107.945	H9	C4	H11	107.945
H10	C4	H11	106.246

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

using model chemistry: B3PW91/6-311G**

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	-0.227
2	C	-0.135
3	C	-0.157
4	C	-0.316
5	H	0.115
6	H	0.121
7	H	0.103
8	H	0.109
9	H	0.121
10	H	0.132
11	H	0.132

	x	y	z	Total
	-0.340	0.399	0.000	0.524
CHELPG
AIM
ESP

	x	y	z
x	8.043	-2.279	0.000
y	-2.279	9.162	0.000
z	0.000	0.000	4.146

<r²>	103.486
(<r²>)^1/2	10.173

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

using model chemistry: B3PW91/6-311G**

States and conformations

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