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	hartrees
Energy at 0K	-156.350009
Energy at 298.15K	-156.356205
HF Energy	-156.350009
Nuclear repulsion energy	108.451119

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3196	3150	13.99
2	A'	3102	3058	12.07
3	A'	3088	3044	34.55
4	A'	3066	3022	10.21
5	A'	3053	3009	11.96
6	A'	2947	2904	34.75
7	A'	1520	1499	2.66
8	A'	1490	1468	5.60
9	A'	1455	1434	14.25
10	A'	1387	1367	1.11
11	A'	1315	1296	1.60
12	A'	1261	1243	1.92
13	A'	1216	1199	0.74
14	A'	1130	1114	0.13
15	A'	969	955	6.63
16	A'	873	860	5.88
17	A'	493	486	0.75
18	A'	277	273	0.12
19	A"	2988	2946	22.05
20	A"	1453	1432	6.60
21	A"	998	984	3.65
22	A"	967	953	16.93
23	A"	751	740	46.23
24	A"	712	702	1.60
25	A"	528	521	5.04
26	A"	214	211	1.26
27	A"	153	151	1.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.358	-1.433	0.000
C2	0.147	-0.750	0.000
C3	0.000	0.637	0.000
C4	-1.312	1.353	0.000
H5	2.312	-0.896	0.000
H6	1.400	-2.525	0.000
H7	-0.777	-1.349	0.000
H8	0.910	1.254	0.000
H9	-2.161	0.649	0.000
H10	-1.419	2.013	0.884
H11	-1.419	2.013	-0.884

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3908	2.4763	3.8595	1.0950	1.0927	2.1366	2.7244	4.0893	4.5136	4.5136
C2	1.3908		1.3951	2.5598	2.1701	2.1727	1.1004	2.1443	2.6989	3.2967	3.2967
C3	2.4763	1.3951		1.4949	2.7738	3.4583	2.1323	1.0988	2.1614	2.1653	2.1653
C4	3.8595	2.5598	1.4949		4.2651	4.7325	2.7544	2.2239	1.1033	1.1083	1.1083
H5	1.0950	2.1701	2.7738	4.2651		1.8678	3.1218	2.5664	4.7323	4.8127	4.8127
H6	1.0927	2.1727	3.4583	4.7325	1.8678		2.4741	3.8108	4.7702	5.4150	5.4150
H7	2.1366	1.1004	2.1323	2.7544	3.1218	2.4741		3.1010	2.4303	3.5347	3.5347
H8	2.7244	2.1443	1.0988	2.2239	2.5664	3.8108	3.1010		3.1299	2.6041	2.6041
H9	4.0893	2.6989	2.1614	1.1033	4.7323	4.7702	2.4303	3.1299		1.7870	1.7870
H10	4.5136	3.2967	2.1653	1.1083	4.8127	5.4150	3.5347	2.6041	1.7870		1.7685
H11	4.5136	3.2967	2.1653	1.1083	4.8127	5.4150	3.5347	2.6041	1.7870	1.7685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.459	C1	C2	H7	117.635
C2	C1	H5	121.156	C2	C1	H6	121.595
C2	C3	C4	124.657	C2	C3	H8	118.101
C3	C2	H7	116.906	C3	C4	H9	111.699
C3	C4	H10	111.708	C3	C4	H11	111.708
C4	C3	H8	117.241	H5	C1	H6	117.249
H9	C4	H10	107.797	H9	C4	H11	107.797
H10	C4	H11	105.840

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

using model chemistry: PBEPBE/6-31G*

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	-0.365
2	C	-0.071
3	C	-0.099
4	C	-0.538
5	H	0.147
6	H	0.150
7	H	0.128
8	H	0.133
9	H	0.168
10	H	0.174
11	H	0.174

	x	y	z	Total
	-0.346	0.399	0.000	0.528
CHELPG
AIM
ESP

	x	y	z
x	7.805	-2.287	0.000
y	-2.287	8.994	0.000
z	0.000	0.000	3.400

<r²>	104.525
(<r²>)^1/2	10.224

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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