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	hartrees
Energy at 0K	-26.200054
Energy at 298.15K	-26.206325
HF Energy	-25.918598
Nuclear repulsion energy	59.217925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3276	3166	39.67
2	A'	3169	3063	8.06
3	A'	3165	3058	53.84
4	A'	3154	3048	32.18
5	A'	3127	3022	29.99
6	A'	3016	2915	51.84
7	A'	1541	1489	9.83
8	A'	1533	1481	1.13
9	A'	1499	1449	11.00
10	A'	1463	1413	2.75
11	A'	1369	1323	0.01
12	A'	1311	1267	1.41
13	A'	1196	1156	0.34
14	A'	1149	1110	0.03
15	A'	1008	974	6.46
16	A'	887	857	3.31
17	A'	500	484	0.45
18	A'	284	274	0.07
19	A"	3098	2993	49.45
20	A"	1499	1448	9.98
21	A"	1065	1029	7.57
22	A"	1035	1000	50.39
23	A"	769	743	39.78
24	A"	696	672	55.53
25	A"	534	516	14.30
26	A"	221	213	2.86
27	A"	144	139	0.87

Atom	x (Å)	y (Å)	z (Å)
C1	1.409	-1.440	0.000
C2	0.151	-0.764	0.000
C3	0.000	0.651	0.000
C4	-1.363	1.363	0.000
H5	2.354	-0.878	0.000
H6	1.470	-2.538	0.000
H7	-0.766	-1.377	0.000
H8	0.908	1.279	0.000
H9	-2.192	0.625	0.000
H10	-1.479	2.015	0.896
H11	-1.479	2.015	-0.896

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.4279	2.5219	3.9427	1.1000	1.0991	2.1761	2.7650	4.1519	4.5913	4.5913
C2	1.4279		1.4236	2.6115	2.2058	2.2099	1.1034	2.1786	2.7248	3.3440	3.3440
C3	2.5219	1.4236		1.5379	2.8072	3.5114	2.1683	1.1036	2.1926	2.2019	2.2019
C4	3.9427	2.6115	1.5379		4.3406	4.8212	2.8047	2.2725	1.1101	1.1135	1.1135
H5	1.1000	2.2058	2.8072	4.3406		1.8810	3.1601	2.5966	4.7887	4.8848	4.8848
H6	1.0991	2.2099	3.5114	4.8212	1.8810		2.5192	3.8577	4.8392	5.4975	5.4975
H7	2.1761	1.1034	2.1683	2.8047	3.1601	2.5192		3.1395	2.4586	3.5798	3.5798
H8	2.7650	2.1786	1.1036	2.2725	2.5966	3.8577	3.1395		3.1684	2.6533	2.6533
H9	4.1519	2.7248	2.1926	1.1101	4.7887	4.8392	2.4586	3.1684		1.8005	1.8005
H10	4.5913	3.3440	2.2019	1.1135	4.8848	5.4975	3.5798	2.6533	1.8005		1.7912
H11	4.5913	3.3440	2.2019	1.1135	4.8848	5.4975	3.5798	2.6533	1.8005	1.7912

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.364	C1	C2	H7	117.993
C2	C1	H5	120.973	C2	C1	H6	121.431
C2	C3	C4	123.684	C2	C3	H8	118.553
C3	C2	H7	117.643	C3	C4	H9	110.759
C3	C4	H10	111.287	C3	C4	H11	111.287
C4	C3	H8	117.763	H5	C1	H6	117.597
H9	C4	H10	108.132	H9	C4	H11	108.132
H10	C4	H11	107.086

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

using model chemistry: MP2/CEP-31G

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/CEP-31G

States and conformations

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