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	hartrees
Energy at 0K	-156.401546
Energy at 298.15K	-156.407860
HF Energy	-156.401546
Nuclear repulsion energy	109.205806

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3286	3136	11.56
2	A'	3184	3039	12.69
3	A'	3177	3031	28.48
4	A'	3158	3014	8.20
5	A'	3143	2999	11.88
6	A'	3035	2896	31.60
7	A'	1549	1478	3.86
8	A'	1525	1455	5.82
9	A'	1485	1417	13.28
10	A'	1420	1355	1.18
11	A'	1346	1285	0.62
12	A'	1294	1235	2.00
13	A'	1223	1167	0.51
14	A'	1158	1105	0.09
15	A'	992	947	5.78
16	A'	894	853	5.26
17	A'	507	484	0.70
18	A'	286	273	0.15
19	A"	3089	2948	20.95
20	A"	1482	1415	6.65
21	A"	1026	980	4.14
22	A"	996	950	17.96
23	A"	783	747	49.32
24	A"	738	704	0.22
25	A"	546	521	4.77
26	A"	220	210	1.39
27	A"	153	146	0.93

Atom	x (Å)	y (Å)	z (Å)
C1	1.354	-1.418	0.000
C2	0.146	-0.746	0.000
C3	0.000	0.632	0.000
C4	-1.309	1.341	0.000
H5	2.296	-0.878	0.000
H6	1.400	-2.501	0.000
H7	-0.768	-1.342	0.000
H8	0.901	1.244	0.000
H9	-2.147	0.638	0.000
H10	-1.415	1.992	0.878
H11	-1.415	1.992	-0.878

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3824	2.4570	3.8342	1.0861	1.0838	2.1226	2.7008	4.0601	4.4797	4.4797
C2	1.3824		1.3855	2.5436	2.1538	2.1571	1.0912	2.1286	2.6783	3.2715	3.2715
C3	2.4570	1.3855		1.4882	2.7479	3.4317	2.1183	1.0898	2.1470	2.1500	2.1500
C4	3.8342	2.5436	1.4882		4.2326	4.7007	2.7372	2.2122	1.0940	1.0982	1.0982
H5	1.0861	2.1538	2.7479	4.2326		1.8543	3.0984	2.5393	4.6944	4.7726	4.7726
H6	1.0838	2.1571	3.4317	4.7007	1.8543		2.4576	3.7785	4.7365	5.3742	5.3742
H7	2.1226	1.0912	2.1183	2.7372	3.0984	2.4576		3.0784	2.4136	3.5082	3.5082
H8	2.7008	2.1286	1.0898	2.2122	2.5393	3.7785	3.0784		3.1082	2.5877	2.5877
H9	4.0601	2.6783	2.1470	1.0940	4.6944	4.7365	2.4136	3.1082		1.7717	1.7717
H10	4.4797	3.2715	2.1500	1.0982	4.7726	5.3742	3.5082	2.5877	1.7717		1.7559
H11	4.4797	3.2715	2.1500	1.0982	4.7726	5.3742	3.5082	2.5877	1.7717	1.7559

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.167	C1	C2	H7	117.738
C2	C1	H5	121.041	C2	C1	H6	121.545
C2	C3	C4	124.495	C2	C3	H8	118.133
C3	C2	H7	117.095	C3	C4	H9	111.589
C3	C4	H10	111.573	C3	C4	H11	111.573
C4	C3	H8	117.372	H5	C1	H6	117.414
H9	C4	H10	107.843	H9	C4	H11	107.843
H10	C4	H11	106.159

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

using model chemistry: HSEh1PBE/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	-0.297
2	C	-0.069
3	C	-0.098
4	C	-0.431
5	H	0.122
6	H	0.126
7	H	0.109
8	H	0.114
9	H	0.136
10	H	0.145
11	H	0.145

	x	y	z	Total
	-0.311	0.363	0.000	0.478
CHELPG
AIM
ESP

	x	y	z
x	7.544	-2.085	0.000
y	-2.085	8.654	0.000
z	0.000	0.000	3.424

<r²>	103.230
(<r²>)^1/2	10.160

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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