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	hartrees
Energy at 0K	-155.667606
Energy at 298.15K	-155.673978
HF Energy	-155.667606
Nuclear repulsion energy	108.952726

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3264	3137	11.46
2	A'	3169	3046	31.04
3	A'	3165	3042	4.13
4	A'	3147	3025	3.65
5	A'	3122	3001	10.41
6	A'	3023	2906	23.63
7	A'	1561	1500	8.74
8	A'	1540	1481	1.92
9	A'	1513	1455	13.21
10	A'	1454	1398	7.60
11	A'	1381	1327	0.37
12	A'	1312	1261	1.69
13	A'	1233	1185	0.55
14	A'	1151	1107	0.14
15	A'	1033	993	9.89
16	A'	895	860	4.79
17	A'	521	501	0.52
18	A'	295	284	0.18
19	A"	3066	2947	18.89
20	A"	1537	1477	10.09
21	A"	1064	1023	7.04
22	A"	1004	965	25.99
23	A"	808	777	75.03
24	A"	747	718	0.02
25	A"	548	527	6.70
26	A"	220	212	2.36
27	A"	146	140	1.11

Atom	x (Å)	y (Å)	z (Å)
C1	1.369	-1.408	0.000
C2	0.153	-0.745	0.000
C3	0.000	0.634	0.000
C4	-1.328	1.331	0.000
H5	2.307	-0.859	0.000
H6	1.424	-2.491	0.000
H7	-0.755	-1.348	0.000
H8	0.892	1.260	0.000
H9	-2.153	0.609	0.000
H10	-1.439	1.977	0.883
H11	-1.439	1.977	-0.883

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3851	2.4588	3.8440	1.0864	1.0844	2.1256	2.7107	4.0592	4.4860	4.4860
C2	1.3851		1.3877	2.5499	2.1566	2.1594	1.0906	2.1368	2.6746	3.2747	3.2747
C3	2.4588	1.3877		1.4998	2.7480	3.4343	2.1213	1.0894	2.1536	2.1572	2.1572
C4	3.8440	2.5499	1.4998		4.2437	4.7093	2.7389	2.2212	1.0959	1.1004	1.1004
H5	1.0864	2.1566	2.7480	4.2437		1.8557	3.1010	2.5483	4.6955	4.7804	4.7804
H6	1.0844	2.1594	3.4343	4.7093	1.8557		2.4607	3.7888	4.7334	5.3794	5.3794
H7	2.1256	1.0906	2.1213	2.7389	3.1010	2.4607		3.0847	2.4049	3.5076	3.5076
H8	2.7107	2.1368	1.0894	2.2212	2.5483	3.7888	3.0847		3.1139	2.5931	2.5931
H9	4.0592	2.6746	2.1536	1.0959	4.6955	4.7334	2.4049	3.1139		1.7786	1.7786
H10	4.4860	3.2747	2.1572	1.1004	4.7804	5.3794	3.5076	2.5931	1.7786		1.7669
H11	4.4860	3.2747	2.1572	1.1004	4.7804	5.3794	3.5076	2.5931	1.7786	1.7669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.941	C1	C2	H7	117.829
C2	C1	H5	121.046	C2	C1	H6	121.472
C2	C3	C4	123.993	C2	C3	H8	118.732
C3	C2	H7	117.230	C3	C4	H9	111.175
C3	C4	H10	111.190	C3	C4	H11	111.190
C4	C3	H8	117.276	H5	C1	H6	117.482
H9	C4	H10	108.154	H9	C4	H11	108.154
H10	C4	H11	106.802

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

using model chemistry: B3PW91/3-21G

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	-0.412
2	C	-0.235
3	C	-0.181
4	C	-0.671
5	H	0.204
6	H	0.208
7	H	0.208
8	H	0.205
9	H	0.220
10	H	0.227
11	H	0.227

	x	y	z	Total
	-0.310	0.357	0.000	0.473
CHELPG
AIM
ESP

	x	y	z
x	7.117	-2.038	0.000
y	-2.038	8.159	0.000
z	0.000	0.000	2.843

<r²>	103.610
(<r²>)^1/2	10.179

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

using model chemistry: B3PW91/3-21G

States and conformations

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