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	hartrees
Energy at 0K	-154.974068
Energy at 298.15K	-154.980488
HF Energy	-154.644396
Nuclear repulsion energy	108.787624

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3291	3120	11.42
2	A'	3192	3026	12.29
3	A'	3187	3021	20.52
4	A'	3165	3000	6.38
5	A'	3145	2982	11.28
6	A'	3063	2904	20.64
7	A'	1605	1521	7.11
8	A'	1582	1500	2.48
9	A'	1525	1446	6.94
10	A'	1493	1415	4.18
11	A'	1420	1346	0.34
12	A'	1344	1274	1.28
13	A'	1172	1111	0.38
14	A'	1146	1086	0.30
15	A'	1063	1008	5.82
16	A'	896	850	3.05
17	A'	530	503	0.46
18	A'	302	287	0.14
19	A"	3115	2953	19.69
20	A"	1583	1500	6.57
21	A"	1104	1047	2.59
22	A"	1038	984	29.77
23	A"	804	762	62.28
24	A"	766	726	0.00
25	A"	565	536	5.15
26	A"	228	216	2.14
27	A"	144	137	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	1.378	-1.404	0.000
C2	0.158	-0.744	0.000
C3	0.000	0.631	0.000
C4	-1.341	1.331	0.000
H5	2.314	-0.855	0.000
H6	1.441	-2.486	0.000
H7	-0.747	-1.352	0.000
H8	0.887	1.263	0.000
H9	-2.157	0.600	0.000
H10	-1.454	1.971	0.885
H11	-1.454	1.971	-0.885

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3872	2.4580	3.8573	1.0856	1.0832	2.1262	2.7117	4.0637	4.4945	4.4945
C2	1.3872		1.3842	2.5603	2.1592	2.1631	1.0905	2.1350	2.6768	3.2797	3.2797
C3	2.4580	1.3842		1.5131	2.7503	3.4337	2.1190	1.0890	2.1572	2.1666	2.1666
C4	3.8573	2.5603	1.5131		4.2595	4.7233	2.7480	2.2295	1.0956	1.0979	1.0979
H5	1.0856	2.1592	2.7503	4.2595		1.8501	3.1019	2.5535	4.7020	4.7930	4.7930
H6	1.0832	2.1631	3.4337	4.7233	1.8501		2.4646	3.7890	4.7397	5.3880	5.3880
H7	2.1262	1.0905	2.1190	2.7480	3.1019	2.4646		3.0833	2.4074	3.5109	3.5109
H8	2.7117	2.1350	1.0890	2.2295	2.5535	3.7890	3.0833		3.1155	2.6013	2.6013
H9	4.0637	2.6768	2.1572	1.0956	4.7020	4.7397	2.4074	3.1155		1.7772	1.7772
H10	4.4945	3.2797	2.1666	1.0979	4.7930	5.3880	3.5109	2.6013	1.7772		1.7695
H11	4.4945	3.2797	2.1666	1.0979	4.7930	5.3880	3.5109	2.6013	1.7772	1.7695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.976	C1	C2	H7	117.713
C2	C1	H5	121.173	C2	C1	H6	121.739
C2	C3	C4	124.122	C2	C3	H8	118.891
C3	C2	H7	117.310	C3	C4	H9	110.549
C3	C4	H10	111.156	C3	C4	H11	111.156
C4	C3	H8	116.987	H5	C1	H6	117.088
H9	C4	H10	108.230	H9	C4	H11	108.230
H10	C4	H11	107.388

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

using model chemistry: MP2=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: MP2=FULL/3-21G*

States and conformations

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