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	hartrees
Energy at 0K	-155.522890
Energy at 298.15K	-155.529302
HF Energy	-155.522890
Nuclear repulsion energy	109.014143

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3401	3075	19.10
2	A'	3308	2991	51.08
3	A'	3307	2990	5.69
4	A'	3297	2981	5.20
5	A'	3244	2933	26.83
6	A'	3162	2859	44.21
7	A'	1636	1479	0.68
8	A'	1625	1469	7.14
9	A'	1595	1443	7.12
10	A'	1545	1397	1.22
11	A'	1444	1306	0.59
12	A'	1344	1215	1.28
13	A'	1250	1130	0.20
14	A'	1198	1083	0.18
15	A'	1065	963	1.76
16	A'	926	838	2.30
17	A'	530	479	0.38
18	A'	305	276	0.12
19	A"	3206	2899	35.58
20	A"	1600	1447	5.55
21	A"	1110	1004	0.01
22	A"	1019	921	38.71
23	A"	797	721	65.61
24	A"	750	678	0.07
25	A"	555	502	7.20
26	A"	220	199	2.20
27	A"	135	122	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	1.367	-1.418	0.000
C2	0.146	-0.750	0.000
C3	0.000	0.635	0.000
C4	-1.322	1.344	0.000
H5	2.299	-0.879	0.000
H6	1.415	-2.492	0.000
H7	-0.752	-1.349	0.000
H8	0.890	1.246	0.000
H9	-2.150	0.643	0.000
H10	-1.425	1.983	0.874
H11	-1.425	1.983	-0.874

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3922	2.4667	3.8556	1.0762	1.0745	2.1206	2.7065	4.0767	4.4871	4.4871
C2	1.3922		1.3920	2.5575	2.1565	2.1550	1.0797	2.1293	2.6854	3.2716	3.2716
C3	2.4667	1.3920		1.5005	2.7525	3.4316	2.1210	1.0792	2.1498	2.1481	2.1481
C4	3.8556	2.5575	1.5005		4.2491	4.7123	2.7527	2.2137	1.0851	1.0878	1.0878
H5	1.0762	2.1565	2.7525	4.2491		1.8390	3.0869	2.5497	4.7019	4.7777	4.7777
H6	1.0745	2.1550	3.4316	4.7123	1.8390		2.4499	3.7741	4.7468	5.3718	5.3718
H7	2.1206	1.0797	2.1210	2.7527	3.0869	2.4499		3.0700	2.4330	3.5100	3.5100
H8	2.7065	2.1293	1.0792	2.2137	2.5497	3.7741	3.0700		3.0986	2.5819	2.5819
H9	4.0767	2.6854	2.1498	1.0851	4.7019	4.7468	2.4330	3.0986		1.7569	1.7569
H10	4.4871	3.2716	2.1481	1.0878	4.7777	5.3718	3.5100	2.5819	1.7569		1.7485
H11	4.4871	3.2716	2.1481	1.0878	4.7777	5.3718	3.5100	2.5819	1.7569	1.7485

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.734	C1	C2	H7	117.606
C2	C1	H5	121.235	C2	C1	H6	121.229
C2	C3	C4	124.263	C2	C3	H8	118.454
C3	C2	H7	117.660	C3	C4	H9	111.489
C3	C4	H10	111.184	C3	C4	H11	111.184
C4	C3	H8	117.283	H5	C1	H6	117.536
H9	C4	H10	107.911	H9	C4	H11	107.911
H10	C4	H11	106.967

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

using model chemistry: HF/6-31+G**

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	-0.270
2	C	-0.166
3	C	-0.017
4	C	-0.519
5	H	0.137
6	H	0.142
7	H	0.146
8	H	0.142
9	H	0.133
10	H	0.136
11	H	0.136

	x	y	z	Total
	-0.224	0.268	0.000	0.350
CHELPG
AIM
ESP

	x	y	z
x	7.147	-1.524	0.000
y	-1.524	7.974	0.000
z	0.000	0.000	4.900

<r²>	104.388
(<r²>)^1/2	10.217

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

using model chemistry: HF/6-31+G**

States and conformations

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