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	hartrees
Energy at 0K	-156.157280
Energy at 298.15K	-156.163422
HF Energy	-155.558443
Nuclear repulsion energy	109.141836

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3284	3134	12.71
2	A'	3186	3040	23.74
3	A'	3183	3038	17.74
4	A'	3170	3026	5.44
5	A'	3136	2993	17.57
6	A'	3045	2906	32.26
7	A'	1542	1471	6.42
8	A'	1538	1468	0.47
9	A'	1503	1434	10.70
10	A'	1448	1382	1.26
11	A'	1365	1303	0.67
12	A'	1304	1244	1.60
13	A'	1192	1137	0.27
14	A'	1155	1102	0.36
15	A'	1009	963	2.25
16	A'	893	852	3.44
17	A'	511	488	0.47
18	A'	290	277	0.19
19	A"	3096	2955	23.73
20	A"	1489	1421	5.56
21	A"	1039	992	0.04
22	A"	947	904	40.38
23	A"	682	651	5.71
24	A"	615	586	40.93
25	A"	505	482	4.61
26	A"	202	193	1.45
27	A"	127	121	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	1.367	-1.407	0.000
C2	0.148	-0.746	0.000
C3	0.000	0.632	0.000
C4	-1.323	1.333	0.000
H5	2.299	-0.856	0.000
H6	1.421	-2.486	0.000
H7	-0.756	-1.350	0.000
H8	0.894	1.249	0.000
H9	-2.148	0.618	0.000
H10	-1.431	1.976	0.880
H11	-1.431	1.976	-0.880

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3859	2.4544	3.8395	1.0830	1.0809	2.1237	2.6977	4.0559	4.4770	4.4770
C2	1.3859		1.3860	2.5473	2.1539	2.1560	1.0875	2.1302	2.6707	3.2676	3.2676
C3	2.4544	1.3860		1.4974	2.7390	3.4268	2.1210	1.0865	2.1478	2.1514	2.1514
C4	3.8395	2.5473	1.4974		4.2327	4.7031	2.7422	2.2186	1.0917	1.0947	1.0947
H5	1.0830	2.1539	2.7390	4.2327		1.8515	3.0952	2.5315	4.6851	4.7657	4.7657
H6	1.0809	2.1560	3.4268	4.7031	1.8515		2.4562	3.7726	4.7301	5.3684	5.3684
H7	2.1237	1.0875	2.1210	2.7422	3.0952	2.4562		3.0787	2.4100	3.5054	3.5054
H8	2.6977	2.1302	1.0865	2.2186	2.5315	3.7726	3.0787		3.1066	2.5902	2.5902
H9	4.0559	2.6707	2.1478	1.0917	4.6851	4.7301	2.4100	3.1066		1.7693	1.7693
H10	4.4770	3.2676	2.1514	1.0947	4.7657	5.3684	3.5054	2.5902	1.7693		1.7595
H11	4.4770	3.2676	2.1514	1.0947	4.7657	5.3684	3.5054	2.5902	1.7693	1.7595

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.609	C1	C2	H7	117.820
C2	C1	H5	120.987	C2	C1	H6	121.358
C2	C3	C4	124.072	C2	C3	H8	118.483
C3	C2	H7	117.570	C3	C4	H9	111.136
C3	C4	H10	111.244	C3	C4	H11	111.244
C4	C3	H8	117.444	H5	C1	H6	117.655
H9	C4	H10	108.039	H9	C4	H11	108.039
H10	C4	H11	106.959

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

using model chemistry: CCSD/TZVP

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: CCSD/TZVP

States and conformations

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