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	hartrees
Energy at 0K	-156.146843
Energy at 298.15K	-156.153088
HF Energy	-155.558377
Nuclear repulsion energy	109.444122

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3301	3129	11.18
2	A'	3202	3035	26.03
3	A'	3198	3032	10.26
4	A'	3183	3018	7.30
5	A'	3148	2984	16.98
6	A'	3054	2895	32.43
7	A'	1552	1472	6.93
8	A'	1536	1456	1.04
9	A'	1505	1427	12.76
10	A'	1452	1377	1.58
11	A'	1375	1303	0.25
12	A'	1323	1255	1.97
13	A'	1177	1116	0.17
14	A'	1148	1088	0.31
15	A'	1016	963	2.37
16	A'	898	851	3.73
17	A'	518	491	0.54
18	A'	294	279	0.21
19	A"	3109	2947	22.05
20	A"	1492	1415	5.88
21	A"	1048	993	0.00
22	A"	984	933	41.53
23	A"	715	678	7.97
24	A"	654	620	41.82
25	A"	527	500	5.42
26	A"	211	200	1.61
27	A"	137	130	0.72

Atom	x (Å)	y (Å)	z (Å)
C1	1.364	-1.399	0.000
C2	0.151	-0.743	0.000
C3	0.000	0.627	0.000
C4	-1.322	1.328	0.000
H5	2.296	-0.849	0.000
H6	1.419	-2.478	0.000
H7	-0.752	-1.347	0.000
H8	0.892	1.246	0.000
H9	-2.146	0.612	0.000
H10	-1.431	1.970	0.879
H11	-1.431	1.970	-0.879

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3793	2.4428	3.8278	1.0821	1.0801	2.1167	2.6873	4.0458	4.4645	4.4645
C2	1.3793		1.3782	2.5410	2.1474	2.1496	1.0869	2.1223	2.6671	3.2604	3.2604
C3	2.4428	1.3782		1.4964	2.7294	3.4144	2.1131	1.0856	2.1465	2.1497	2.1497
C4	3.8278	2.5410	1.4964		4.2224	4.6905	2.7351	2.2159	1.0911	1.0941	1.0941
H5	1.0821	2.1474	2.7294	4.2224		1.8495	3.0883	2.5220	4.6763	4.7542	4.7542
H6	1.0801	2.1496	3.4144	4.6905	1.8495		2.4484	3.7613	4.7187	5.3551	5.3551
H7	2.1167	1.0869	2.1131	2.7351	3.0883	2.4484		3.0708	2.4051	3.4979	3.4979
H8	2.6873	2.1223	1.0856	2.2159	2.5220	3.7613	3.0708		3.1038	2.5866	2.5866
H9	4.0458	2.6671	2.1465	1.0911	4.6763	4.7187	2.4051	3.1038		1.7686	1.7686
H10	4.4645	3.2604	2.1497	1.0941	4.7542	5.3551	3.4979	2.5866	1.7686		1.7587
H11	4.4645	3.2604	2.1497	1.0941	4.7542	5.3551	3.4979	2.5866	1.7686	1.7587

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.718	C1	C2	H7	117.758
C2	C1	H5	121.006	C2	C1	H6	121.387
C2	C3	C4	124.187	C2	C3	H8	118.469
C3	C2	H7	117.524	C3	C4	H9	111.138
C3	C4	H10	111.216	C3	C4	H11	111.216
C4	C3	H8	117.344	H5	C1	H6	117.607
H9	C4	H10	108.062	H9	C4	H11	108.062
H10	C4	H11	106.972

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

using model chemistry: CCD/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: CCD/TZVP

States and conformations

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