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	hartrees
Energy at 0K	-155.520226
Energy at 298.15K	-155.526641
HF Energy	-155.520226
Nuclear repulsion energy	108.797503

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3397	3084	16.02
2	A'	3302	2998	42.29
3	A'	3299	2996	8.74
4	A'	3289	2986	7.23
5	A'	3252	2953	21.75
6	A'	3160	2869	44.17
7	A'	1621	1472	1.59
8	A'	1601	1454	5.72
9	A'	1573	1428	6.83
10	A'	1521	1381	1.23
11	A'	1425	1293	0.57
12	A'	1335	1212	1.63
13	A'	1247	1132	0.29
14	A'	1196	1086	0.11
15	A'	1052	955	2.06
16	A'	922	838	2.66
17	A'	527	479	0.45
18	A'	304	276	0.11
19	A"	3213	2917	36.05
20	A"	1574	1429	5.19
21	A"	1098	997	0.19
22	A"	1012	919	25.82
23	A"	773	702	41.65
24	A"	744	676	0.56
25	A"	553	502	4.38
26	A"	222	201	1.55
27	A"	142	129	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	1.365	-1.422	0.000
C2	0.144	-0.751	0.000
C3	0.000	0.634	0.000
C4	-1.319	1.349	0.000
H5	2.304	-0.881	0.000
H6	1.410	-2.503	0.000
H7	-0.760	-1.352	0.000
H8	0.897	1.247	0.000
H9	-2.154	0.646	0.000
H10	-1.420	1.993	0.879
H11	-1.420	1.993	-0.879

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3932	2.4684	3.8578	1.0834	1.0816	2.1267	2.7096	4.0823	4.4934	4.4934
C2	1.3932		1.3926	2.5592	2.1630	2.1613	1.0863	2.1344	2.6899	3.2782	3.2782
C3	2.4684	1.3926		1.5000	2.7572	3.4394	2.1267	1.0861	2.1542	2.1527	2.1527
C4	3.8578	2.5592	1.5000		4.2536	4.7203	2.7577	2.2183	1.0913	1.0944	1.0944
H5	1.0834	2.1630	2.7572	4.2536		1.8520	3.0999	2.5504	4.7121	4.7848	4.7848
H6	1.0816	2.1613	3.4394	4.7203	1.8520		2.4566	3.7844	4.7560	5.3843	5.3843
H7	2.1267	1.0863	2.1267	2.7577	3.0999	2.4566		3.0820	2.4363	3.5205	3.5205
H8	2.7096	2.1344	1.0861	2.2183	2.5504	3.7844	3.0820		3.1097	2.5879	2.5879
H9	4.0823	2.6899	2.1542	1.0913	4.7121	4.7560	2.4363	3.1097		1.7677	1.7677
H10	4.4934	3.2782	2.1527	1.0944	4.7848	5.3843	3.5205	2.5879	1.7677		1.7583
H11	4.4934	3.2782	2.1527	1.0944	4.7848	5.3843	3.5205	2.5879	1.7677	1.7583

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.769	C1	C2	H7	117.589
C2	C1	H5	121.202	C2	C1	H6	121.180
C2	C3	C4	124.397	C2	C3	H8	118.363
C3	C2	H7	117.641	C3	C4	H9	111.496
C3	C4	H10	111.182	C3	C4	H11	111.182
C4	C3	H8	117.240	H5	C1	H6	117.618
H9	C4	H10	107.947	H9	C4	H11	107.947
H10	C4	H11	106.890

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

using model chemistry: HF/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	-0.022
2	C	-0.086
3	C	-0.135
4	C	0.013
5	H	0.038
6	H	0.046
7	H	0.015
8	H	0.017
9	H	0.028
10	H	0.042
11	H	0.042

	x	y	z	Total
	-0.208	0.240	0.000	0.318
CHELPG
AIM
ESP

	x	y	z
x	7.062	-1.492	0.000
y	-1.492	7.840	0.000
z	0.000	0.000	3.681

<r²>	104.467
(<r²>)^1/2	10.221

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

using model chemistry: HF/cc-pVDZ

States and conformations

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