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	hartrees
Energy at 0K	-156.587088
Energy at 298.15K	-156.593402
HF Energy	-156.587088
Nuclear repulsion energy	108.664740

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3246	3149	11.99
2	A'	3143	3048	17.90
3	A'	3138	3043	25.14
4	A'	3122	3028	7.17
5	A'	3099	3006	12.28
6	A'	2996	2906	35.60
7	A'	1525	1479	3.02
8	A'	1493	1449	5.59
9	A'	1449	1405	13.17
10	A'	1391	1350	0.41
11	A'	1327	1287	1.22
12	A'	1277	1238	2.35
13	A'	1212	1176	0.87
14	A'	1141	1107	0.54
15	A'	983	954	4.89
16	A'	883	856	6.39
17	A'	505	490	0.71
18	A'	287	278	0.15
19	A"	3037	2946	22.28
20	A"	1443	1399	5.59
21	A"	1016	985	4.83
22	A"	991	962	12.68
23	A"	782	759	38.39
24	A"	739	716	0.27
25	A"	544	528	3.80
26	A"	219	213	1.11
27	A"	153	149	0.97

Atom	x (Å)	y (Å)	z (Å)
C1	1.357	-1.428	0.000
C2	0.147	-0.749	0.000
C3	0.000	0.634	0.000
C4	-1.312	1.350	0.000
H5	2.307	-0.888	0.000
H6	1.395	-2.519	0.000
H7	-0.773	-1.349	0.000
H8	0.908	1.250	0.000
H9	-2.161	0.649	0.000
H10	-1.415	2.009	0.883
H11	-1.415	2.009	-0.883

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3873	2.4686	3.8523	1.0936	1.0911	2.1308	2.7154	4.0854	4.5026	4.5026
C2	1.3873		1.3908	2.5562	2.1646	2.1652	1.0981	2.1387	2.6985	3.2899	3.2899
C3	2.4686	1.3908		1.4944	2.7638	3.4474	2.1282	1.0971	2.1612	2.1612	2.1612
C4	3.8523	2.5562	1.4944		4.2549	4.7214	2.7524	2.2219	1.1015	1.1064	1.1064
H5	1.0936	2.1646	2.7638	4.2549		1.8692	3.1143	2.5546	4.7252	4.7980	4.7980
H6	1.0911	2.1652	3.4474	4.7214	1.8692		2.4627	3.7998	4.7620	5.4008	5.4008
H7	2.1308	1.0981	2.1282	2.7524	3.1143	2.4627		3.0948	2.4330	3.5307	3.5307
H8	2.7154	2.1387	1.0971	2.2219	2.5546	3.7998	3.0948		3.1274	2.5981	2.5981
H9	4.0854	2.6985	2.1612	1.1015	4.7252	4.7620	2.4330	3.1274		1.7850	1.7850
H10	4.5026	3.2899	2.1612	1.1064	4.7980	5.4008	3.5307	2.5981	1.7850		1.7662
H11	4.5026	3.2899	2.1612	1.1064	4.7980	5.4008	3.5307	2.5981	1.7850	1.7662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.388	C1	C2	H7	117.562
C2	C1	H5	121.047	C2	C1	H6	121.301
C2	C3	C4	124.703	C2	C3	H8	118.073
C3	C2	H7	117.049	C3	C4	H9	111.829
C3	C4	H10	111.524	C3	C4	H11	111.524
C4	C3	H8	117.224	H5	C1	H6	117.652
H9	C4	H10	107.888	H9	C4	H11	107.888
H10	C4	H11	105.909

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

using model chemistry: B3LYP/cc-pVDZ

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	0.009
2	C	-0.013
3	C	-0.080
4	C	0.025
5	H	0.008
6	H	0.016
7	H	-0.030
8	H	-0.023
9	H	0.017
10	H	0.035
11	H	0.035

	x	y	z	Total
	-0.351	0.401	0.000	0.533
CHELPG
AIM
ESP

	x	y	z
x	8.075	-2.254	0.000
y	-2.254	9.197	0.000
z	0.000	0.000	3.767

<r²>	104.457
(<r²>)^1/2	10.220

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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