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	hartrees
Energy at 0K	-156.521940
Energy at 298.15K	-156.528189
HF Energy	-156.521940
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3289	3119	14.27
2	A'	3193	3029	10.77
3	A'	3180	3016	35.60
4	A'	3164	3001	10.17
5	A'	3147	2985	13.50
6	A'	3045	2888	33.67
7	A'	1548	1469	1.37
8	A'	1543	1464	7.63
9	A'	1502	1425	14.97
10	A'	1445	1370	1.18
11	A'	1359	1289	0.47
12	A'	1307	1240	1.86
13	A'	1215	1152	0.38
14	A'	1160	1100	0.05
15	A'	1007	955	5.12
16	A'	898	852	4.95
17	A'	514	488	0.65
18	A'	293	278	0.13
19	A"	3098	2938	23.98
20	A"	1511	1433	7.10
21	A"	1042	988	3.47
22	A"	1009	957	19.09
23	A"	784	743	53.80
24	A"	743	705	1.41
25	A"	543	515	5.57
26	A"	218	207	1.52
27	A"	109	103	0.90

Atom	x (Å)	y (Å)	z (Å)
C1	1.362	-1.409	0.000
C2	0.147	-0.747	0.000
C3	0.000	0.630	0.000
C4	-1.318	1.336	0.000
H5	2.300	-0.860	0.000
H6	1.414	-2.493	0.000
H7	-0.761	-1.351	0.000
H8	0.898	1.248	0.000
H9	-2.152	0.626	0.000
H10	-1.422	1.983	0.881
H11	-1.422	1.983	-0.881

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3829	2.4519	3.8363	1.0869	1.0850	2.1236	2.6965	4.0599	4.4758	4.4758
C2	1.3829		1.3851	2.5472	2.1555	2.1568	1.0908	2.1310	2.6778	3.2702	3.2702
C3	2.4519	1.3851		1.4954	2.7406	3.4281	2.1220	1.0896	2.1515	2.1517	2.1517
C4	3.8363	2.5472	1.4954		4.2326	4.7039	2.7440	2.2178	1.0950	1.0981	1.0981
H5	1.0869	2.1555	2.7406	4.2326		1.8571	3.1001	2.5315	4.6930	4.7661	4.7661
H6	1.0850	2.1568	3.4281	4.7039	1.8571		2.4570	3.7756	4.7371	5.3716	5.3716
H7	2.1236	1.0908	2.1220	2.7440	3.1001	2.4570		3.0826	2.4166	3.5110	3.5110
H8	2.6965	2.1310	1.0896	2.2178	2.5315	3.7756	3.0826		3.1120	2.5886	2.5886
H9	4.0599	2.6778	2.1515	1.0950	4.6930	4.7371	2.4166	3.1120		1.7748	1.7748
H10	4.4758	3.2702	2.1517	1.0981	4.7661	5.3716	3.5110	2.5886	1.7748		1.7624
H11	4.4758	3.2702	2.1517	1.0981	4.7661	5.3716	3.5110	2.5886	1.7748	1.7624

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.701	C1	C2	H7	117.815
C2	C1	H5	121.092	C2	C1	H6	121.374
C2	C3	C4	124.285	C2	C3	H8	118.403
C3	C2	H7	117.484	C3	C4	H9	111.384
C3	C4	H10	111.208	C3	C4	H11	111.208
C4	C3	H8	117.312	H5	C1	H6	117.534
H9	C4	H10	108.053	H9	C4	H11	108.053
H10	C4	H11	106.740

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

using model chemistry: wB97X-D/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	-0.094
3	C	-0.134
4	C	-0.544
5	H	0.164
6	H	0.167
7	H	0.152
8	H	0.155
9	H	0.173
10	H	0.178
11	H	0.178

	x	y	z	Total
	-0.299	0.348	0.000	0.459
CHELPG
AIM
ESP

	x	y	z
x	7.461	-2.075	0.000
y	-2.075	8.602	0.000
z	0.000	0.000	3.350

<r²>	103.388
(<r²>)^1/2	10.168

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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