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	hartrees
Energy at 0K	-156.358743
Energy at 298.15K	-156.364947
HF Energy	-156.358743
Nuclear repulsion energy	108.273494

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	3169	10.20
2	A'	3080	3062	12.13
3	A'	3073	3056	30.34
4	A'	3055	3037	7.25
5	A'	3047	3029	8.25
6	A'	2934	2917	33.26
7	A'	1504	1495	3.43
8	A'	1448	1439	6.19
9	A'	1398	1390	14.64
10	A'	1337	1329	0.68
11	A'	1283	1275	1.84
12	A'	1240	1233	2.52
13	A'	1200	1193	1.02
14	A'	1119	1113	0.71
15	A'	948	942	6.12
16	A'	863	858	7.33
17	A'	492	489	0.78
18	A'	277	275	0.16
19	A"	2981	2964	16.67
20	A"	1389	1381	6.20
21	A"	976	970	8.66
22	A"	956	951	9.79
23	A"	756	751	37.05
24	A"	715	711	0.58
25	A"	526	523	4.18
26	A"	213	212	1.14
27	A"	153	152	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	-0.897	0.000
H6	1.390	-2.536	0.000
H7	-0.784	-1.351	0.000
H8	0.917	1.255	0.000
H9	-2.166	0.653	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		1.3920	2.4799	3.8611	1.1011	1.0984	2.1419	2.7283	4.0962	4.5193	4.5193
C2	1.3920		1.3968	2.5600	2.1744	2.1759	1.1061	2.1490	2.7045	3.3019	3.3019
C3	2.4799	1.3968		1.4927	2.7775	3.4651	2.1378	1.1049	2.1662	2.1672	2.1672
C4	3.8611	2.5600	1.4927		4.2668	4.7359	2.7569	2.2281	1.1085	1.1138	1.1138
H5	1.1011	2.1744	2.7775	4.2668		1.8822	3.1320	2.5657	4.7414	4.8166	4.8166
H6	1.0984	2.1759	3.4651	4.7359	1.8822		2.4760	3.8200	4.7765	5.4234	5.4234
H7	2.1419	1.1061	2.1378	2.7569	3.1320	2.4760		3.1115	2.4341	3.5432	3.5432
H8	2.7283	2.1490	1.1049	2.2281	2.5657	3.8200	3.1115		3.1412	2.6083	2.6083
H9	4.0962	2.7045	2.1662	1.1085	4.7414	4.7765	2.4341	3.1412		1.7963	1.7963
H10	4.5193	3.3019	2.1672	1.1138	4.8166	5.4234	3.5432	2.6083	1.7963		1.7736
H11	4.5193	3.3019	2.1672	1.1138	4.8166	5.4234	3.5432	2.6083	1.7963	1.7736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.550	C1	C2	H7	117.596
C2	C1	H5	120.974	C2	C1	H6	121.340
C2	C3	C4	124.709	C2	C3	H8	117.941
C3	C2	H7	116.854	C3	C4	H9	111.919
C3	C4	H10	111.675	C3	C4	H11	111.675
C4	C3	H8	117.349	H5	C1	H6	117.686
H9	C4	H10	107.863	H9	C4	H11	107.863
H10	C4	H11	105.533

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

using model chemistry: PBEPBEultrafine/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	-0.025
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	9.548	0.000
z	0.000	0.000	3.833

<r²>	104.970
(<r²>)^1/2	10.245

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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