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	hartrees
Energy at 0K	-156.122288
Energy at 298.15K	-156.128575
HF Energy	-155.524099
Nuclear repulsion energy	108.096268

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3263	3161	12.03
2	A'	3165	3066	33.88
3	A'	3162	3063	2.71
4	A'	3154	3055	6.29
5	A'	3112	3015	17.39
6	A'	3016	2922	33.45
7	A'	1526	1478	1.69
8	A'	1512	1465	5.27
9	A'	1473	1427	9.92
10	A'	1407	1363	1.13
11	A'	1339	1297	1.22
12	A'	1282	1242	2.08
13	A'	1191	1153	0.59
14	A'	1144	1108	0.52
15	A'	984	953	1.90
16	A'	883	855	4.27
17	A'	501	486	0.55
18	A'	285	276	0.23
19	A"	3073	2977	21.40
20	A"	1466	1420	4.69
21	A"	1021	989	0.44
22	A"	978	947	29.99
23	A"	775	750	44.31
24	A"	721	698	0.37
25	A"	535	518	6.05
26	A"	217	211	1.74
27	A"	144	139	0.72

Atom	x (Å)	y (Å)	z (Å)
C1	1.377	-1.424	0.000
C2	0.146	-0.753	0.000
C3	0.000	0.640	0.000
C4	-1.331	1.348	0.000
H5	2.320	-0.868	0.000
H6	1.428	-2.516	0.000
H7	-0.769	-1.361	0.000
H8	0.907	1.259	0.000
H9	-2.165	0.626	0.000
H10	-1.437	1.998	0.889
H11	-1.437	1.998	-0.889

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.4011	2.4803	3.8742	1.0952	1.0931	2.1467	2.7234	4.0925	4.5183	4.5183
C2	1.4011		1.4004	2.5681	2.1771	2.1792	1.0989	2.1512	2.6921	3.2964	3.2964
C3	2.4803	1.4004		1.5073	2.7672	3.4633	2.1433	1.0984	2.1655	2.1682	2.1682
C4	3.8742	2.5681	1.5073		4.2708	4.7472	2.7664	2.2394	1.1034	1.1063	1.1063
H5	1.0952	2.1771	2.7672	4.2708		1.8735	3.1286	2.5538	4.7282	4.8088	4.8088
H6	1.0931	2.1792	3.4633	4.7472	1.8735		2.4822	3.8103	4.7734	5.4196	5.4196
H7	2.1467	1.0989	2.1433	2.7664	3.1286	2.4822		3.1103	2.4288	3.5382	3.5382
H8	2.7234	2.1512	1.0984	2.2394	2.5538	3.8103	3.1103		3.1370	2.6139	2.6139
H9	4.0925	2.6921	2.1655	1.1034	4.7282	4.7734	2.4288	3.1370		1.7892	1.7892
H10	4.5183	3.2964	2.1682	1.1063	4.8088	5.4196	3.5382	2.6139	1.7892		1.7775
H11	4.5183	3.2964	2.1682	1.1063	4.8088	5.4196	3.5382	2.6139	1.7892	1.7775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.589	C1	C2	H7	117.828
C2	C1	H5	120.927	C2	C1	H6	121.298
C2	C3	C4	124.023	C2	C3	H8	118.329
C3	C2	H7	117.583	C3	C4	H9	111.143
C3	C4	H10	111.182	C3	C4	H11	111.182
C4	C3	H8	117.648	H5	C1	H6	117.775
H9	C4	H10	108.130	H9	C4	H11	108.130
H10	C4	H11	106.902

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

using model chemistry: QCISD/aug-cc-pVDZ

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: QCISD/aug-cc-pVDZ

States and conformations

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