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	hartrees
Energy at 0K	-155.964685
Energy at 298.15K	-155.971080
HF Energy	-155.506439
Nuclear repulsion energy	109.296962

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3360	3110	13.87
2	A'	3266	3023	12.66
3	A'	3258	3017	26.85
4	A'	3245	3004	9.97
5	A'	3216	2977	15.90
6	A'	3123	2892	31.79
7	A'	1596	1478	6.89
8	A'	1584	1467	0.12
9	A'	1558	1443	10.86
10	A'	1506	1394	1.69
11	A'	1412	1307	0.10
12	A'	1348	1248	1.59
13	A'	1222	1131	0.23
14	A'	1188	1100	0.17
15	A'	1042	964	3.45
16	A'	923	854	3.00
17	A'	524	485	0.56
18	A'	299	277	0.14
19	A"	3178	2942	26.36
20	A"	1565	1448	5.74
21	A"	1087	1007	0.64
22	A"	1031	954	25.84
23	A"	793	734	53.05
24	A"	758	702	0.38
25	A"	565	523	4.61
26	A"	226	209	1.63
27	A"	144	133	0.51

Atom	x (Å)	y (Å)	z (Å)
C1	1.361	-1.408	0.000
C2	0.147	-0.745	0.000
C3	0.000	0.629	0.000
C4	-1.318	1.336	0.000
H5	2.296	-0.865	0.000
H6	1.417	-2.487	0.000
H7	-0.757	-1.347	0.000
H8	0.894	1.244	0.000
H9	-2.146	0.628	0.000
H10	-1.424	1.979	0.878
H11	-1.424	1.979	-0.878

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3833	2.4503	3.8355	1.0816	1.0798	2.1190	2.6935	4.0558	4.4729	4.4729
C2	1.3833		1.3823	2.5456	2.1523	2.1547	1.0860	2.1251	2.6732	3.2657	3.2657
C3	2.4503	1.3823		1.4957	2.7393	3.4226	2.1162	1.0850	2.1464	2.1500	2.1500
C4	3.8355	2.5456	1.4957		4.2316	4.7002	2.7415	2.2134	1.0902	1.0932	1.0932
H5	1.0816	2.1523	2.7393	4.2316		1.8454	3.0910	2.5327	4.6866	4.7646	4.7646
H6	1.0798	2.1547	3.4226	4.7002	1.8454		2.4539	3.7675	4.7321	5.3652	5.3652
H7	2.1190	1.0860	2.1162	2.7415	3.0910	2.4539		3.0724	2.4148	3.5045	3.5045
H8	2.6935	2.1251	1.0850	2.2134	2.5327	3.7675	3.0724		3.1019	2.5853	2.5853
H9	4.0558	2.6732	2.1464	1.0902	4.6866	4.7321	2.4148	3.1019		1.7660	1.7660
H10	4.4729	3.2657	2.1500	1.0932	4.7646	5.3652	3.5045	2.5853	1.7660		1.7553
H11	4.4729	3.2657	2.1500	1.0932	4.7646	5.3652	3.5045	2.5853	1.7660	1.7553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.751	C1	C2	H7	117.716
C2	C1	H5	121.184	C2	C1	H6	121.560
C2	C3	C4	124.336	C2	C3	H8	118.431
C3	C2	H7	117.533	C3	C4	H9	111.239
C3	C4	H10	111.342	C3	C4	H11	111.342
C4	C3	H8	117.233	H5	C1	H6	117.256
H9	C4	H10	107.959	H9	C4	H11	107.959
H10	C4	H11	106.802

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

using model chemistry: CISD/6-31G*

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: CISD/6-31G*

States and conformations

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