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	hartrees
Energy at 0K	-156.643040
Energy at 298.15K	-156.649379
HF Energy	-156.643040
Nuclear repulsion energy	109.354729

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	3126	12.14
2	A'	3141	3036	16.37
3	A'	3133	3029	24.90
4	A'	3114	3010	7.01
5	A'	3086	2983	14.57
6	A'	2996	2896	32.99
7	A'	1528	1477	1.36
8	A'	1513	1463	7.15
9	A'	1477	1428	15.53
10	A'	1412	1365	1.31
11	A'	1348	1303	1.19
12	A'	1288	1245	2.08
13	A'	1208	1168	0.79
14	A'	1140	1102	0.72
15	A'	997	964	4.38
16	A'	883	853	6.42
17	A'	508	491	0.69
18	A'	289	279	0.20
19	A"	3026	2925	21.63
20	A"	1473	1424	5.98
21	A"	1031	996	2.42
22	A"	995	962	22.59
23	A"	798	772	49.12
24	A"	742	718	0.04
25	A"	546	528	5.59
26	A"	218	210	1.56
27	A"	149	144	0.72

Atom	x (Å)	y (Å)	z (Å)
C1	1.354	-1.417	0.000
C2	0.150	-0.744	0.000
C3	0.000	0.631	0.000
C4	-1.311	1.340	0.000
H5	2.294	-0.882	0.000
H6	1.395	-2.496	0.000
H7	-0.759	-1.341	0.000
H8	0.896	1.244	0.000
H9	-2.147	0.639	0.000
H10	-1.415	1.989	0.875
H11	-1.415	1.989	-0.875

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3796	2.4548	3.8344	1.0822	1.0800	2.1141	2.7005	4.0594	4.4764	4.4764
C2	1.3796		1.3824	2.5445	2.1490	2.1501	1.0872	2.1232	2.6802	3.2687	3.2687
C3	2.4548	1.3824		1.4907	2.7478	3.4241	2.1123	1.0856	2.1466	2.1484	2.1484
C4	3.8344	2.5445	1.4907		4.2349	4.6945	2.7365	2.2090	1.0904	1.0950	1.0950
H5	1.0822	2.1490	2.7478	4.2349		1.8482	3.0874	2.5447	4.6938	4.7718	4.7718
H6	1.0800	2.1501	3.4241	4.6945	1.8482		2.4444	3.7737	4.7298	5.3652	5.3652
H7	2.1141	1.0872	2.1123	2.7365	3.0874	2.4444		3.0690	2.4172	3.5049	3.5049
H8	2.7005	2.1232	1.0856	2.2090	2.5447	3.7737	3.0690		3.1019	2.5812	2.5812
H9	4.0594	2.6802	2.1466	1.0904	4.6938	4.7298	2.4172	3.1019		1.7676	1.7676
H10	4.4764	3.2687	2.1484	1.0950	4.7718	5.3652	3.5049	2.5812	1.7676		1.7507
H11	4.4764	3.2687	2.1484	1.0950	4.7718	5.3652	3.5049	2.5812	1.7676	1.7507

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.438	C1	C2	H7	117.473
C2	C1	H5	121.122	C2	C1	H6	121.411
C2	C3	C4	124.613	C2	C3	H8	118.197
C3	C2	H7	117.088	C3	C4	H9	111.598
C3	C4	H10	111.457	C3	C4	H11	111.457
C4	C3	H8	117.190	H5	C1	H6	117.467
H9	C4	H10	107.967	H9	C4	H11	107.967
H10	C4	H11	106.148

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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	-0.281
2	C	-0.057
3	C	-0.102
4	C	-0.275
5	H	0.104
6	H	0.110
7	H	0.107
8	H	0.102
9	H	0.094
10	H	0.100
11	H	0.100

	x	y	z	Total
	-0.358	0.413	0.000	0.547
CHELPG
AIM
ESP

	x	y	z
x	8.507	-2.366	0.000
y	-2.366	9.592	0.000
z	0.000	0.000	4.753

<r²>	103.629
(<r²>)^1/2	10.180

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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