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	hartrees
Energy at 0K	-156.369974
Energy at 298.15K	-156.376190
HF Energy	-156.369974
Nuclear repulsion energy	108.319183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	3169	10.90
2	A'	3084	3065	26.63
3	A'	3080	3061	14.96
4	A'	3062	3043	6.45
5	A'	3045	3026	11.76
6	A'	2933	2915	34.08
7	A'	1501	1491	2.02
8	A'	1450	1441	7.92
9	A'	1401	1393	15.78
10	A'	1333	1324	2.32
11	A'	1288	1280	1.96
12	A'	1242	1234	2.67
13	A'	1200	1193	1.50
14	A'	1117	1111	1.03
15	A'	949	943	4.72
16	A'	861	856	7.74
17	A'	493	489	0.76
18	A'	279	278	0.22
19	A"	2979	2961	16.60
20	A"	1389	1380	6.59
21	A"	974	968	6.70
22	A"	950	945	19.74
23	A"	778	774	49.33
24	A"	713	709	0.02
25	A"	524	521	6.44
26	A"	213	212	1.72
27	A"	148	147	0.96

Atom	x (Å)	y (Å)	z (Å)
C1	1.358	-1.436	0.000
C2	0.145	-0.750	0.000
C3	0.000	0.639	0.000
C4	-1.311	1.355	0.000
H5	2.314	-0.896	0.000
H6	1.395	-2.532	0.000
H7	-0.781	-1.352	0.000
H8	0.914	1.255	0.000
H9	-2.162	0.648	0.000
H10	-1.414	2.017	0.886
H11	-1.414	2.017	-0.886

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3935	2.4796	3.8615	1.0987	1.0963	2.1408	2.7278	4.0903	4.5153	4.5153
C2	1.3935		1.3967	2.5595	2.1748	2.1762	1.1040	2.1485	2.6973	3.2972	3.2972
C3	2.4796	1.3967		1.4938	2.7771	3.4637	2.1383	1.1027	2.1617	2.1640	2.1640
C4	3.8615	2.5595	1.4938		4.2674	4.7357	2.7578	2.2274	1.1058	1.1108	1.1108
H5	1.0987	2.1748	2.7771	4.2674		1.8766	3.1293	2.5670	4.7351	4.8135	4.8135
H6	1.0963	2.1762	3.4637	4.7357	1.8766		2.4756	3.8175	4.7709	5.4187	5.4187
H7	2.1408	1.1040	2.1383	2.7578	3.1293	2.4756		3.1099	2.4300	3.5399	3.5399
H8	2.7278	2.1485	1.1027	2.2274	2.5670	3.8175	3.1099		3.1352	2.6047	2.6047
H9	4.0903	2.6973	2.1617	1.1058	4.7351	4.7709	2.4300	3.1352		1.7936	1.7936
H10	4.5153	3.2972	2.1640	1.1108	4.8135	5.4187	3.5399	2.6047	1.7936		1.7722
H11	4.5153	3.2972	2.1640	1.1108	4.8135	5.4187	3.5399	2.6047	1.7936	1.7722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.414	C1	C2	H7	117.535
C2	C1	H5	121.083	C2	C1	H6	121.416
C2	C3	C4	124.586	C2	C3	H8	118.060
C3	C2	H7	117.051	C3	C4	H9	111.644
C3	C4	H10	111.524	C3	C4	H11	111.524
C4	C3	H8	117.354	H5	C1	H6	117.501
H9	C4	H10	108.029	H9	C4	H11	108.029
H10	C4	H11	105.827

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

using model chemistry: PBEPBE/aug-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	0.448
2	C	1.505
3	C	0.806
4	C	0.265
5	H	-0.536
6	H	-0.524
7	H	-0.792
8	H	-0.724
9	H	-0.281
10	H	-0.084
11	H	-0.084

	x	y	z	Total
	-0.418	0.506	0.000	0.656
CHELPG
AIM
ESP

	x	y	z
x	9.563	-2.686	0.000
y	-2.686	10.727	0.000
z	0.000	0.000	6.175

<r²>	105.305
(<r²>)^1/2	10.262

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

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