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	hartrees
Energy at 0K	-155.014149
Energy at 298.15K	-155.020522
HF Energy	-154.643855
Nuclear repulsion energy	108.436811

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3233	3143	13.46
2	A'	3142	3055	16.64
3	A'	3138	3051	16.17
4	A'	3116	3029	8.19
5	A'	3093	3007	12.94
6	A'	3018	2934	22.26
7	A'	1584	1540	6.68
8	A'	1561	1518	2.29
9	A'	1510	1468	5.94
10	A'	1478	1438	4.23
11	A'	1404	1366	0.24
12	A'	1327	1290	1.19
13	A'	1159	1127	0.40
14	A'	1135	1103	0.27
15	A'	1049	1020	4.87
16	A'	884	860	2.35
17	A'	524	509	0.42
18	A'	300	291	0.13
19	A"	3063	2978	22.42
20	A"	1563	1520	6.16
21	A"	1091	1061	1.88
22	A"	1017	988	28.30
23	A"	796	774	58.04
24	A"	751	730	0.35
25	A"	556	541	4.84
26	A"	223	217	2.07
27	A"	137	133	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	1.385	-1.405	0.000
C2	0.161	-0.745	0.000
C3	0.000	0.634	0.000
C4	-1.350	1.332	0.000
H5	2.325	-0.854	0.000
H6	1.450	-2.491	0.000
H7	-0.746	-1.357	0.000
H8	0.887	1.272	0.000
H9	-2.166	0.595	0.000
H10	-1.463	1.973	0.888
H11	-1.463	1.973	-0.888

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3905	2.4648	3.8691	1.0897	1.0873	2.1320	2.7228	4.0752	4.5072	4.5072
C2	1.3905		1.3885	2.5685	2.1667	2.1695	1.0942	2.1438	2.6851	3.2890	3.2890
C3	2.4648	1.3885		1.5196	2.7602	3.4443	2.1260	1.0925	2.1659	2.1736	2.1736
C4	3.8691	2.5685	1.5196		4.2756	4.7380	2.7557	2.2374	1.0993	1.1015	1.1015
H5	1.0897	2.1667	2.7602	4.2756		1.8558	3.1123	2.5663	4.7185	4.8096	4.8096
H6	1.0873	2.1695	3.4443	4.7380	1.8558		2.4716	3.8041	4.7532	5.4037	5.4037
H7	2.1320	1.0942	2.1260	2.7557	3.1123	2.4716		3.0947	2.4134	3.5202	3.5202
H8	2.7228	2.1438	1.0925	2.2374	2.5663	3.8041	3.0947		3.1265	2.6087	2.6087
H9	4.0752	2.6851	2.1659	1.0993	4.7185	4.7532	2.4134	3.1265		1.7834	1.7834
H10	4.5072	3.2890	2.1736	1.1015	4.8096	5.4037	3.5202	2.6087	1.7834		1.7769
H11	4.5072	3.2890	2.1736	1.1015	4.8096	5.4037	3.5202	2.6087	1.7834	1.7769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.979	C1	C2	H7	117.701
C2	C1	H5	121.289	C2	C1	H6	121.745
C2	C3	C4	124.009	C2	C3	H8	119.071
C3	C2	H7	117.320	C3	C4	H9	110.566
C3	C4	H10	111.048	C3	C4	H11	111.048
C4	C3	H8	116.919	H5	C1	H6	116.966
H9	C4	H10	108.265	H9	C4	H11	108.265
H10	C4	H11	107.527

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

using model chemistry: CCD/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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All results from a given calculation for CH3CHCHCH2 (methylallyl radical)

using model chemistry: CCD/3-21G

States and conformations

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