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	hartrees
Energy at 0K	-156.094638
Energy at 298.15K	-156.100965
HF Energy	-155.522624
Nuclear repulsion energy	109.188044

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3340	3147	12.03
2	A'	3237	3050	16.89
3	A'	3233	3046	22.02
4	A'	3218	3032	8.70
5	A'	3189	3005	16.20
6	A'	3089	2911	34.08
7	A'	1568	1477	6.83
8	A'	1555	1465	1.06
9	A'	1525	1437	13.15
10	A'	1469	1384	1.69
11	A'	1386	1306	0.36
12	A'	1331	1254	1.90
13	A'	1192	1123	0.10
14	A'	1162	1095	0.32
15	A'	1022	963	2.57
16	A'	907	855	3.86
17	A'	516	486	0.53
18	A'	293	276	0.21
19	A"	3151	2969	20.68
20	A"	1521	1433	5.64
21	A"	1060	999	0.21
22	A"	1017	958	39.56
23	A"	773	729	60.04
24	A"	742	699	1.06
25	A"	551	520	7.02
26	A"	218	205	2.21
27	A"	133	125	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	1.365	-1.409	0.000
C2	0.149	-0.746	0.000
C3	0.000	0.630	0.000
C4	-1.322	1.336	0.000
H5	2.298	-0.862	0.000
H6	1.418	-2.487	0.000
H7	-0.755	-1.348	0.000
H8	0.894	1.246	0.000
H9	-2.147	0.623	0.000
H10	-1.428	1.978	0.878
H11	-1.428	1.978	-0.878

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3852	2.4537	3.8410	1.0817	1.0797	2.1211	2.6962	4.0577	4.4768	4.4768
C2	1.3852		1.3840	2.5487	2.1529	2.1551	1.0864	2.1264	2.6731	3.2674	3.2674
C3	2.4537	1.3840		1.4986	2.7406	3.4248	2.1178	1.0853	2.1474	2.1511	2.1511
C4	3.8410	2.5487	1.4986		4.2357	4.7037	2.7432	2.2178	1.0904	1.0932	1.0932
H5	1.0817	2.1529	2.7406	4.2357		1.8478	3.0922	2.5334	4.6875	4.7672	4.7672
H6	1.0797	2.1551	3.4248	4.7037	1.8478		2.4539	3.7697	4.7315	5.3674	5.3674
H7	2.1211	1.0864	2.1178	2.7432	3.0922	2.4539		3.0740	2.4132	3.5053	3.5053
H8	2.6962	2.1264	1.0853	2.2178	2.5334	3.7697	3.0740		3.1044	2.5882	2.5882
H9	4.0577	2.6731	2.1474	1.0904	4.6875	4.7315	2.4132	3.1044		1.7676	1.7676
H10	4.4768	3.2674	2.1511	1.0932	4.7672	5.3674	3.5053	2.5882	1.7676		1.7569
H11	4.4768	3.2674	2.1511	1.0932	4.7672	5.3674	3.5053	2.5882	1.7676	1.7569

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.768	C1	C2	H7	117.718
C2	C1	H5	121.064	C2	C1	H6	121.430
C2	C3	C4	124.251	C2	C3	H8	118.391
C3	C2	H7	117.514	C3	C4	H9	111.100
C3	C4	H10	111.221	C3	C4	H11	111.221
C4	C3	H8	117.358	H5	C1	H6	117.506
H9	C4	H10	108.094	H9	C4	H11	108.094
H10	C4	H11	106.938

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

using model chemistry: CCD/6-31+G**

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: CCD/6-31+G**

States and conformations

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