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	hartrees
Energy at 0K	-156.521829
Energy at 298.15K	-156.528022
HF Energy	-156.521829
Nuclear repulsion energy	108.378543

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	3142	23.18
2	A'	3060	3052	22.32
3	A'	3048	3040	43.67
4	A'	3026	3018	11.92
5	A'	3008	3000	17.37
6	A'	2916	2909	44.00
7	A'	1502	1499	1.34
8	A'	1484	1480	6.98
9	A'	1452	1448	15.72
10	A'	1388	1384	1.62
11	A'	1318	1315	1.57
12	A'	1254	1251	1.94
13	A'	1197	1194	1.12
14	A'	1111	1108	0.39
15	A'	978	975	5.07
16	A'	862	860	6.11
17	A'	496	495	0.71
18	A'	283	282	0.15
19	A"	2938	2931	33.32
20	A"	1455	1451	7.39
21	A"	1003	1001	1.87
22	A"	958	956	24.65
23	A"	748	746	50.94
24	A"	705	703	1.61
25	A"	526	525	6.59
26	A"	209	209	1.70
27	A"	142	142	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	1.361	-1.436	0.000
C2	0.151	-0.750	0.000
C3	0.000	0.636	0.000
C4	-1.318	1.356	0.000
H5	2.316	-0.906	0.000
H6	1.398	-2.525	0.000
H7	-0.768	-1.351	0.000
H8	0.904	1.256	0.000
H9	-2.168	0.659	0.000
H10	-1.424	2.015	0.881
H11	-1.424	2.015	-0.881

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3909	2.4796	3.8696	1.0921	1.0898	2.1306	2.7308	4.1036	4.5211	4.5211
C2	1.3909		1.3948	2.5679	2.1704	2.1696	1.0979	2.1429	2.7131	3.3016	3.3016
C3	2.4796	1.3948		1.5015	2.7826	3.4573	2.1305	1.0962	2.1679	2.1686	2.1686
C4	3.8696	2.5679	1.5015		4.2803	4.7375	2.7623	2.2242	1.0998	1.1051	1.1051
H5	1.0921	2.1704	2.7826	4.2803		1.8611	3.1157	2.5822	4.7487	4.8261	4.8261
H6	1.0898	2.1696	3.4573	4.7375	1.8611		2.4642	3.8136	4.7805	5.4178	5.4178
H7	2.1306	1.0979	2.1305	2.7623	3.1157	2.4642		3.0971	2.4488	3.5402	3.5402
H8	2.7308	2.1429	1.0962	2.2242	2.5822	3.8136	3.0971		3.1296	2.6022	2.6022
H9	4.1036	2.7131	2.1679	1.0998	4.7487	4.7805	2.4488	3.1296		1.7804	1.7804
H10	4.5211	3.3016	2.1686	1.1051	4.8261	5.4178	3.5402	2.6022	1.7804		1.7625
H11	4.5211	3.3016	2.1686	1.1051	4.8261	5.4178	3.5402	2.6022	1.7804	1.7625

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.776	C1	C2	H7	117.273
C2	C1	H5	121.403	C2	C1	H6	121.520
C2	C3	C4	124.863	C2	C3	H8	118.201
C3	C2	H7	116.951	C3	C4	H9	111.971
C3	C4	H10	111.701	C3	C4	H11	111.701
C4	C3	H8	116.936	H5	C1	H6	117.076
H9	C4	H10	107.691	H9	C4	H11	107.691
H10	C4	H11	105.769

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

using model chemistry: BLYP/6-311G*

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	-0.415
2	C	-0.146
3	C	-0.145
4	C	-0.622
5	H	0.186
6	H	0.191
7	H	0.165
8	H	0.171
9	H	0.202
10	H	0.207
11	H	0.207

	x	y	z	Total
	-0.347	0.389	0.000	0.521
CHELPG
AIM
ESP

	x	y	z
x	8.355	-2.445	0.000
y	-2.445	9.566	0.000
z	0.000	0.000	4.113

<r²>	105.413
(<r²>)^1/2	10.267

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

using model chemistry: BLYP/6-311G*

States and conformations

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