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	hartrees
Energy at 0K	-156.228354
Energy at 298.15K	-156.234509
HF Energy	-155.558489
Nuclear repulsion energy	109.209860

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3284	3112	12.47
2	A'	3186	3018	24.61
3	A'	3183	3016	16.20
4	A'	3170	3004	5.59
5	A'	3136	2971	17.34
6	A'	3044	2884	31.85
7	A'	1543	1462	6.63
8	A'	1539	1459	0.38
9	A'	1504	1425	10.86
10	A'	1449	1373	1.24
11	A'	1366	1295	0.62
12	A'	1305	1237	1.59
13	A'	1193	1130	0.27
14	A'	1156	1095	0.36
15	A'	1011	958	2.32
16	A'	894	847	3.48
17	A'	512	485	0.46
18	A'	291	275	0.18
19	A"	3096	2934	23.34
20	A"	1490	1412	5.67
21	A"	1041	986	0.03
22	A"	950	900	40.24
23	A"	686	650	6.06
24	A"	622	590	40.81
25	A"	507	480	4.70
26	A"	203	193	1.48
27	A"	127	120	0.75

Atom	x (Å)	y (Å)	z (Å)
C1	1.366	-1.406	0.000
C2	0.148	-0.746	0.000
C3	0.000	0.631	0.000
C4	-1.322	1.333	0.000
H5	2.298	-0.857	0.000
H6	1.420	-2.485	0.000
H7	-0.756	-1.349	0.000
H8	0.894	1.248	0.000
H9	-2.147	0.618	0.000
H10	-1.430	1.975	0.879
H11	-1.430	1.975	-0.879

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3850	2.4529	3.8373	1.0823	1.0802	2.1222	2.6962	4.0539	4.4744	4.4744
C2	1.3850		1.3851	2.5458	2.1525	2.1547	1.0868	2.1288	2.6696	3.2658	3.2658
C3	2.4529	1.3851		1.4964	2.7376	3.4247	2.1196	1.0859	2.1466	2.1500	2.1500
C4	3.8373	2.5458	1.4964		4.2304	4.7004	2.7407	2.2171	1.0910	1.0940	1.0940
H5	1.0823	2.1525	2.7376	4.2304		1.8502	3.0932	2.5304	4.6828	4.7631	4.7631
H6	1.0802	2.1547	3.4247	4.7004	1.8502		2.4546	3.7704	4.7277	5.3653	5.3653
H7	2.1222	1.0868	2.1196	2.7407	3.0932	2.4546		3.0767	2.4092	3.5034	3.5034
H8	2.6962	2.1288	1.0859	2.2171	2.5304	3.7704	3.0767		3.1047	2.5884	2.5884
H9	4.0539	2.6696	2.1466	1.0910	4.6828	4.7277	2.4092	3.1047		1.7680	1.7680
H10	4.4744	3.2658	2.1500	1.0940	4.7631	5.3653	3.5034	2.5884	1.7680		1.7582
H11	4.4744	3.2658	2.1500	1.0940	4.7631	5.3653	3.5034	2.5884	1.7680	1.7582

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.628	C1	C2	H7	117.808
C2	C1	H5	120.994	C2	C1	H6	121.366
C2	C3	C4	124.091	C2	C3	H8	118.478
C3	C2	H7	117.563	C3	C4	H9	111.152
C3	C4	H10	111.249	C3	C4	H11	111.249
C4	C3	H8	117.431	H5	C1	H6	117.640
H9	C4	H10	108.034	H9	C4	H11	108.034
H10	C4	H11	106.944

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

using model chemistry: CCSD=FULL/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=FULL/TZVP

States and conformations

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