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	hartrees
Energy at 0K	-156.240477
Energy at 298.15K	-156.234050
HF Energy	-155.504435
Nuclear repulsion energy	108.846947

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3402	3402	21.08
2	A'	3312	3312	41.57
3	A'	3311	3311	15.15
4	A'	3300	3300	8.54
5	A'	3253	3253	25.87
6	A'	3167	3167	42.50
7	A'	1640	1640	3.63
8	A'	1631	1631	2.69
9	A'	1599	1599	5.31
10	A'	1551	1551	1.65
11	A'	1442	1442	0.89
12	A'	1344	1344	1.32
13	A'	1250	1250	0.22
14	A'	1198	1198	0.20
15	A'	1062	1062	1.63
16	A'	925	925	2.01
17	A'	526	526	0.46
18	A'	304	304	0.11
19	A"	3215	3215	40.74
20	A"	1615	1615	4.10
21	A"	1110	1110	0.09
22	A"	1016	1016	24.45
23	A"	767	767	46.16
24	A"	740	740	0.60
25	A"	555	555	4.37
26	A"	221	221	1.39
27	A"	144	144	0.39

Atom	x (Å)	y (Å)	z (Å)
C1	1.368	-1.421	0.000
C2	0.146	-0.751	0.000
C3	0.000	0.634	0.000
C4	-1.323	1.348	0.000
H5	2.303	-0.881	0.000
H6	1.419	-2.497	0.000
H7	-0.754	-1.351	0.000
H8	0.891	1.246	0.000
H9	-2.154	0.646	0.000
H10	-1.427	1.989	0.876
H11	-1.427	1.989	-0.876

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3934	2.4684	3.8608	1.0787	1.0772	2.1235	2.7088	4.0844	4.4953	4.4953
C2	1.3934		1.3929	2.5620	2.1602	2.1600	1.0818	2.1317	2.6919	3.2791	3.2791
C3	2.4684	1.3929		1.5032	2.7563	3.4370	2.1234	1.0812	2.1544	2.1541	2.1541
C4	3.8608	2.5620	1.5032		4.2559	4.7218	2.7580	2.2166	1.0876	1.0906	1.0906
H5	1.0787	2.1602	2.7563	4.2559		1.8412	3.0925	2.5528	4.7115	4.7871	4.7871
H6	1.0772	2.1600	3.4370	4.7218	1.8412		2.4564	3.7795	4.7589	5.3841	5.3841
H7	2.1235	1.0818	2.1234	2.7580	3.0925	2.4564		3.0743	2.4395	3.5181	3.5181
H8	2.7088	2.1317	1.0812	2.2166	2.5528	3.7795	3.0743		3.1041	2.5873	2.5873
H9	4.0844	2.6919	2.1544	1.0876	4.7115	4.7589	2.4395	3.1041		1.7603	1.7603
H10	4.4953	3.2791	2.1541	1.0906	4.7871	5.3841	3.5181	2.5873	1.7603		1.7516
H11	4.4953	3.2791	2.1541	1.0906	4.7871	5.3841	3.5181	2.5873	1.7603	1.7516

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.735	C1	C2	H7	117.620
C2	C1	H5	121.296	C2	C1	H6	121.399
C2	C3	C4	124.375	C2	C3	H8	118.450
C3	C2	H7	117.646	C3	C4	H9	111.508
C3	C4	H10	111.304	C3	C4	H11	111.304
C4	C3	H8	117.176	H5	C1	H6	117.305
H9	C4	H10	107.832	H9	C4	H11	107.832
H10	C4	H11	106.848

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

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

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