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	hartrees
Energy at 0K	-155.567560
Energy at 298.15K	-155.573989
HF Energy	-155.567560
Nuclear repulsion energy	109.363216

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3375	3059	16.91
2	A'	3286	2979	45.45
3	A'	3284	2976	5.59
4	A'	3273	2967	5.36
5	A'	3222	2921	24.89
6	A'	3144	2849	42.79
7	A'	1625	1473	0.93
8	A'	1619	1467	6.72
9	A'	1589	1440	8.19
10	A'	1537	1393	1.18
11	A'	1442	1307	0.77
12	A'	1342	1216	1.35
13	A'	1236	1121	0.11
14	A'	1190	1079	0.15
15	A'	1063	963	1.58
16	A'	921	835	2.72
17	A'	529	480	0.44
18	A'	305	276	0.14
19	A"	3181	2883	34.84
20	A"	1594	1445	5.16
21	A"	1109	1005	0.02
22	A"	1022	926	32.14
23	A"	798	724	52.30
24	A"	756	685	0.06
25	A"	558	505	6.30
26	A"	222	201	1.86
27	A"	140	127	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	1.363	-1.410	0.000
C2	0.147	-0.747	0.000
C3	0.000	0.631	0.000
C4	-1.319	1.337	0.000
H5	2.292	-0.870	0.000
H6	1.412	-2.481	0.000
H7	-0.749	-1.345	0.000
H8	0.887	1.241	0.000
H9	-2.144	0.636	0.000
H10	-1.422	1.975	0.873
H11	-1.422	1.975	-0.873

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3859	2.4546	3.8401	1.0737	1.0719	2.1133	2.6935	4.0608	4.4700	4.4700
C2	1.3859		1.3853	2.5480	2.1485	2.1469	1.0770	2.1208	2.6757	3.2605	3.2605
C3	2.4546	1.3853		1.4965	2.7397	3.4173	2.1130	1.0764	2.1441	2.1425	2.1425
C4	3.8401	2.5480	1.4965		4.2325	4.6948	2.7424	2.2083	1.0828	1.0858	1.0858
H5	1.0737	2.1485	2.7397	4.2325		1.8351	3.0773	2.5359	4.6846	4.7592	4.7592
H6	1.0719	2.1469	3.4173	4.6948	1.8351		2.4413	3.7587	4.7289	5.3527	5.3527
H7	2.1133	1.0770	2.1130	2.7424	3.0773	2.4413		3.0597	2.4231	3.4985	3.4985
H8	2.6935	2.1208	1.0764	2.2083	2.5359	3.7587	3.0597		3.0908	2.5751	2.5751
H9	4.0608	2.6757	2.1441	1.0828	4.6846	4.7289	2.4231	3.0908		1.7543	1.7543
H10	4.4700	3.2605	2.1425	1.0858	4.7592	5.3527	3.4985	2.5751	1.7543		1.7452
H11	4.4700	3.2605	2.1425	1.0858	4.7592	5.3527	3.4985	2.5751	1.7543	1.7452

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.684	C1	C2	H7	117.645
C2	C1	H5	121.217	C2	C1	H6	121.204
C2	C3	C4	124.252	C2	C3	H8	118.434
C3	C2	H7	117.670	C3	C4	H9	111.450
C3	C4	H10	111.135	C3	C4	H11	111.135
C4	C3	H8	117.314	H5	C1	H6	117.579
H9	C4	H10	107.985	H9	C4	H11	107.985
H10	C4	H11	106.963

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

using model chemistry: HF/Def2TZVPP

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	-0.130
2	C	-0.146
3	C	-0.008
4	C	-0.138
5	H	0.058
6	H	0.073
7	H	0.059
8	H	0.054
9	H	0.057
10	H	0.060
11	H	0.060

	x	y	z	Total
	-0.227	0.271	0.000	0.353
CHELPG
AIM
ESP

	x	y	z
x	7.541	-1.620	0.000
y	-1.620	8.306	0.000
z	0.000	0.000	5.025

<r²>	103.713
(<r²>)^1/2	10.184

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

using model chemistry: HF/Def2TZVPP

States and conformations

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