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	hartrees
Energy at 0K	-156.378038
Energy at 298.15K	-156.384361
HF Energy	-156.378038
Nuclear repulsion energy	109.124310

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3289	3135	12.10
2	A'	3193	3043	13.23
3	A'	3185	3036	27.31
4	A'	3166	3018	9.14
5	A'	3146	2998	12.57
6	A'	3042	2899	31.45
7	A'	1555	1482	3.81
8	A'	1536	1464	5.50
9	A'	1500	1430	14.10
10	A'	1436	1369	1.39
11	A'	1355	1292	0.58
12	A'	1301	1240	1.88
13	A'	1229	1171	0.49
14	A'	1163	1108	0.04
15	A'	999	952	6.01
16	A'	898	856	4.97
17	A'	507	483	0.70
18	A'	286	273	0.13
19	A"	3094	2948	20.82
20	A"	1501	1430	7.20
21	A"	1035	987	3.24
22	A"	998	951	20.07
23	A"	780	744	52.85
24	A"	737	702	0.51
25	A"	547	521	5.19
26	A"	220	210	1.52
27	A"	154	147	0.91

Atom	x (Å)	y (Å)	z (Å)
C1	1.355	-1.419	0.000
C2	0.146	-0.746	0.000
C3	0.000	0.632	0.000
C4	-1.310	1.342	0.000
H5	2.298	-0.878	0.000
H6	1.402	-2.503	0.000
H7	-0.767	-1.344	0.000
H8	0.901	1.245	0.000
H9	-2.149	0.638	0.000
H10	-1.416	1.993	0.879
H11	-1.416	1.993	-0.879

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3835	2.4580	3.8374	1.0868	1.0848	2.1236	2.7026	4.0627	4.4825	4.4825
C2	1.3835		1.3859	2.5459	2.1558	2.1591	1.0916	2.1301	2.6798	3.2737	3.2737
C3	2.4580	1.3859		1.4901	2.7496	3.4337	2.1199	1.0902	2.1485	2.1519	2.1519
C4	3.8374	2.5459	1.4901		4.2362	4.7049	2.7408	2.2132	1.0951	1.0991	1.0991
H5	1.0868	2.1558	2.7496	4.2362		1.8552	3.1003	2.5416	4.6977	4.7758	4.7758
H6	1.0848	2.1591	3.4337	4.7049	1.8552		2.4590	3.7813	4.7401	5.3781	5.3781
H7	2.1236	1.0916	2.1199	2.7408	3.1003	2.4590		3.0806	2.4161	3.5116	3.5116
H8	2.7026	2.1301	1.0902	2.2132	2.5416	3.7813	3.0806		3.1096	2.5887	2.5887
H9	4.0627	2.6798	2.1485	1.0951	4.6977	4.7401	2.4161	3.1096		1.7737	1.7737
H10	4.4825	3.2737	2.1519	1.0991	4.7758	5.3781	3.5116	2.5887	1.7737		1.7588
H11	4.4825	3.2737	2.1519	1.0991	4.7758	5.3781	3.5116	2.5887	1.7737	1.7588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.132	C1	C2	H7	117.700
C2	C1	H5	121.079	C2	C1	H6	121.559
C2	C3	C4	124.518	C2	C3	H8	118.199
C3	C2	H7	117.168	C3	C4	H9	111.509
C3	C4	H10	111.536	C3	C4	H11	111.536
C4	C3	H8	117.284	H5	C1	H6	117.362
H9	C4	H10	107.867	H9	C4	H11	107.867
H10	C4	H11	106.279

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

using model chemistry: PBE1PBE/6-31G**

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	-0.396
2	C	-0.108
3	C	-0.130
4	C	-0.573
5	H	0.167
6	H	0.170
7	H	0.156
8	H	0.159
9	H	0.182
10	H	0.186
11	H	0.186

	x	y	z	Total
	-0.298	0.352	0.000	0.461
CHELPG
AIM
ESP

	x	y	z
x	7.442	-2.076	0.000
y	-2.076	8.561	0.000
z	0.000	0.000	3.344

<r²>	103.362
(<r²>)^1/2	10.167

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

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