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	hartrees
Energy at 0K	-156.529452
Energy at 298.15K	-156.535761
HF Energy	-156.529452
Nuclear repulsion energy	109.358472

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3264	3264	7.22
2	A'	3184	3184	22.03
3	A'	3164	3164	2.19
4	A'	3158	3158	8.70
5	A'	3120	3120	11.32
6	A'	3023	3023	23.05
7	A'	1523	1523	13.05
8	A'	1513	1513	1.05
9	A'	1476	1476	24.96
10	A'	1411	1411	1.58
11	A'	1346	1346	0.18
12	A'	1297	1297	2.16
13	A'	1173	1173	3.37
14	A'	1150	1150	0.22
15	A'	994	994	5.76
16	A'	890	890	3.99
17	A'	511	511	0.66
18	A'	291	291	0.15
19	A"	3073	3073	14.57
20	A"	1478	1478	8.75
21	A"	1029	1029	10.11
22	A"	1007	1007	21.64
23	A"	809	809	55.78
24	A"	757	757	0.07
25	A"	556	556	6.76
26	A"	217	217	2.21
27	A"	122	122	0.75

Atom	x (Å)	y (Å)	z (Å)
C1	1.359	-1.407	0.000
C2	0.147	-0.746	0.000
C3	0.000	0.629	0.000
C4	-1.316	1.334	0.000
H5	2.292	-0.856	0.000
H6	1.413	-2.487	0.000
H7	-0.761	-1.346	0.000
H8	0.898	1.242	0.000
H9	-2.145	0.624	0.000
H10	-1.420	1.980	0.878
H11	-1.420	1.980	-0.878

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3804	2.4478	3.8298	1.0835	1.0811	2.1207	2.6886	4.0500	4.4687	4.4687
C2	1.3804		1.3826	2.5428	2.1475	2.1525	1.0885	2.1245	2.6703	3.2649	3.2649
C3	2.4478	1.3826		1.4928	2.7308	3.4212	2.1163	1.0869	2.1448	2.1481	2.1481
C4	3.8298	2.5428	1.4928		4.2203	4.6952	2.7367	2.2154	1.0914	1.0952	1.0952
H5	1.0835	2.1475	2.7308	4.2203		1.8525	3.0918	2.5187	4.6771	4.7535	4.7535
H6	1.0811	2.1525	3.4212	4.6952	1.8525		2.4551	3.7639	4.7262	5.3622	5.3622
H7	2.1207	1.0885	2.1163	2.7367	3.0918	2.4551		3.0735	2.4077	3.5027	3.5027
H8	2.6886	2.1245	1.0869	2.2154	2.5187	3.7639	3.0735		3.1046	2.5865	2.5865
H9	4.0500	2.6703	2.1448	1.0914	4.6771	4.7262	2.4077	3.1046		1.7704	1.7704
H10	4.4687	3.2649	2.1481	1.0952	4.7535	5.3622	3.5027	2.5865	1.7704		1.7560
H11	4.4687	3.2649	2.1481	1.0952	4.7535	5.3622	3.5027	2.5865	1.7704	1.7560

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.735	C1	C2	H7	117.920
C2	C1	H5	120.808	C2	C1	H6	121.493
C2	C3	C4	124.299	C2	C3	H8	118.204
C3	C2	H7	117.345	C3	C4	H9	111.246
C3	C4	H10	111.278	C3	C4	H11	111.278
C4	C3	H8	117.497	H5	C1	H6	117.699
H9	C4	H10	108.131	H9	C4	H11	108.131
H10	C4	H11	106.583

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

using model chemistry: M06-2X/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	-0.269
2	C	-0.146
3	C	-0.165
4	C	-0.384
5	H	0.133
6	H	0.136
7	H	0.126
8	H	0.134
9	H	0.138
10	H	0.149
11	H	0.149

	x	y	z	Total
	-0.316	0.392	0.000	0.503
CHELPG
AIM
ESP

	x	y	z
x	8.003	-2.383	0.000
y	-2.383	9.176	0.000
z	0.000	0.000	4.128

<r²>	103.296
(<r²>)^1/2	10.163

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

using model chemistry: M06-2X/6-311G**

States and conformations

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