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	hartrees
Energy at 0K	-155.466802
Energy at 298.15K	-155.473200
HF Energy	-155.352727
Nuclear repulsion energy	108.910841

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3279	3121	12.52
2	A'	3184	3031	20.33
3	A'	3179	3027	15.96
4	A'	3160	3008	4.25
5	A'	3133	2982	12.08
6	A'	3047	2901	23.53
7	A'	1587	1511	7.80
8	A'	1563	1488	2.55
9	A'	1522	1449	8.31
10	A'	1480	1409	4.57
11	A'	1403	1335	0.58
12	A'	1325	1261	1.48
13	A'	1206	1148	0.43
14	A'	1152	1097	0.06
15	A'	1050	1000	6.96
16	A'	896	853	3.82
17	A'	525	499	0.50
18	A'	299	284	0.14
19	A"	3086	2938	21.38
20	A"	1566	1491	7.57
21	A"	1085	1033	3.66
22	A"	1019	970	25.57
23	A"	805	766	65.17
24	A"	752	716	0.06
25	A"	555	528	5.57
26	A"	222	211	2.01
27	A"	146	139	0.87

Atom	x (Å)	y (Å)	z (Å)
C1	1.374	-1.407	0.000
C2	0.156	-0.745	0.000
C3	0.000	0.634	0.000
C4	-1.335	1.331	0.000
H5	2.308	-0.858	0.000
H6	1.432	-2.487	0.000
H7	-0.750	-1.349	0.000
H8	0.888	1.260	0.000
H9	-2.154	0.606	0.000
H10	-1.446	1.974	0.882
H11	-1.446	1.974	-0.882

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3863	2.4596	3.8509	1.0839	1.0817	2.1244	2.7106	4.0616	4.4898	4.4898
C2	1.3863		1.3873	2.5553	2.1558	2.1594	1.0882	2.1348	2.6757	3.2765	3.2765
C3	2.4596	1.3873		1.5058	2.7482	3.4332	2.1193	1.0870	2.1540	2.1601	2.1601
C4	3.8509	2.5553	1.5058		4.2498	4.7146	2.7425	2.2239	1.0937	1.0973	1.0973
H5	1.0839	2.1558	2.7482	4.2498		1.8499	3.0974	2.5500	4.6963	4.7847	4.7847
H6	1.0817	2.1594	3.4332	4.7146	1.8499		2.4608	3.7862	4.7355	5.3813	5.3813
H7	2.1244	1.0882	2.1193	2.7425	3.0974	2.4608		3.0804	2.4069	3.5073	3.5073
H8	2.7106	2.1348	1.0870	2.2239	2.5500	3.7862	3.0804		3.1115	2.5956	2.5956
H9	4.0616	2.6757	2.1540	1.0937	4.6963	4.7355	2.4069	3.1115		1.7744	1.7744
H10	4.4898	3.2765	2.1601	1.0973	4.7847	5.3813	3.5073	2.5956	1.7744		1.7644
H11	4.4898	3.2765	2.1601	1.0973	4.7847	5.3813	3.5073	2.5956	1.7744	1.7644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.944	C1	C2	H7	117.802
C2	C1	H5	121.066	C2	C1	H6	121.586
C2	C3	C4	124.024	C2	C3	H8	118.767
C3	C2	H7	117.254	C3	C4	H9	110.925
C3	C4	H10	111.197	C3	C4	H11	111.197
C4	C3	H8	117.209	H5	C1	H6	117.348
H9	C4	H10	108.171	H9	C4	H11	108.171
H10	C4	H11	107.022

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

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/3-21G

States and conformations

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