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	hartrees
Energy at 0K	-156.358744
Energy at 298.15K	-156.364948
HF Energy	-156.358744
Nuclear repulsion energy	108.273373

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	3169	10.22
2	A'	3080	3063	16.15
3	A'	3076	3058	25.54
4	A'	3057	3039	7.34
5	A'	3047	3030	8.86
6	A'	2934	2917	33.22
7	A'	1503	1495	3.45
8	A'	1447	1439	6.15
9	A'	1398	1390	14.63
10	A'	1337	1329	0.69
11	A'	1283	1276	1.84
12	A'	1239	1232	2.52
13	A'	1201	1194	1.01
14	A'	1120	1113	0.70
15	A'	948	943	6.15
16	A'	863	858	7.31
17	A'	492	489	0.78
18	A'	277	275	0.15
19	A"	2981	2964	16.65
20	A"	1390	1382	6.21
21	A"	976	970	8.88
22	A"	957	951	9.55
23	A"	755	751	36.98
24	A"	715	711	0.70
25	A"	526	523	4.14
26	A"	214	213	1.13
27	A"	152	151	1.27

Atom	x (Å)	y (Å)	z (Å)
C1	1.356	-1.438	0.000
C2	0.145	-0.751	0.000
C3	0.000	0.638	0.000
C4	-1.309	1.356	0.000
H5	2.315	-0.896	0.000
H6	1.390	-2.536	0.000
H7	-0.784	-1.351	0.000
H8	0.917	1.254	0.000
H9	-2.166	0.654	0.000
H10	-1.413	2.022	0.887
H11	-1.413	2.022	-0.887

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3921	2.4795	3.8610	1.1011	1.0984	2.1421	2.7277	4.0964	4.5189	4.5189
C2	1.3921		1.3968	2.5602	2.1743	2.1760	1.1060	2.1490	2.7047	3.3019	3.3019
C3	2.4795	1.3968		1.4929	2.7767	3.4648	2.1379	1.1049	2.1663	2.1672	2.1672
C4	3.8610	2.5602	1.4929		4.2662	4.7362	2.7573	2.2282	1.1085	1.1138	1.1138
H5	1.1011	2.1743	2.7767	4.2662		1.8822	3.1321	2.5645	4.7411	4.8157	4.8157
H6	1.0984	2.1760	3.4648	4.7362	1.8822		2.4765	3.8194	4.7771	5.4234	5.4234
H7	2.1421	1.1060	2.1379	2.7573	3.1321	2.4765		3.1115	2.4346	3.5435	3.5435
H8	2.7277	2.1490	1.1049	2.2282	2.5645	3.8194	3.1115		3.1412	2.6082	2.6082
H9	4.0964	2.7047	2.1663	1.1085	4.7411	4.7771	2.4346	3.1412		1.7963	1.7963
H10	4.5189	3.3019	2.1672	1.1138	4.8157	5.4234	3.5435	2.6082	1.7963		1.7737
H11	4.5189	3.3019	2.1672	1.1138	4.8157	5.4234	3.5435	2.6082	1.7963	1.7737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.511	C1	C2	H7	117.616
C2	C1	H5	120.967	C2	C1	H6	121.344
C2	C3	C4	124.713	C2	C3	H8	117.945
C3	C2	H7	116.873	C3	C4	H9	111.916
C3	C4	H10	111.666	C3	C4	H11	111.666
C4	C3	H8	117.342	H5	C1	H6	117.689
H9	C4	H10	107.865	H9	C4	H11	107.865
H10	C4	H11	105.552

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

using model chemistry: PBEPBE/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	-0.014
2	C	-0.024
3	C	-0.087
4	C	-0.019
5	H	0.019
6	H	0.027
7	H	-0.019
8	H	-0.013
9	H	0.031
10	H	0.050
11	H	0.050

	x	y	z	Total
	-0.387	0.452	0.000	0.595
CHELPG
AIM
ESP

	x	y	z
x	8.387	-2.409	0.000
y	-2.409	9.547	0.000
z	0.000	0.000	3.833

<r²>	104.966
(<r²>)^1/2	10.245

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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