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	hartrees
Energy at 0K	-156.058837
Energy at 298.15K	-156.065261
HF Energy	-155.524442
Nuclear repulsion energy	108.773521

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3313	3177	7.14
2	A'	3204	3072	26.11
3	A'	3199	3068	3.45
4	A'	3189	3058	4.90
5	A'	3156	3027	12.45
6	A'	3044	2920	31.47
7	A'	1530	1467	9.24
8	A'	1510	1449	1.09
9	A'	1471	1411	15.57
10	A'	1398	1340	1.53
11	A'	1349	1294	0.43
12	A'	1308	1255	2.95
13	A'	1170	1122	0.17
14	A'	1137	1090	0.43
15	A'	990	949	2.98
16	A'	892	855	6.38
17	A'	511	490	0.73
18	A'	290	278	0.30
19	A"	3114	2986	14.33
20	A"	1464	1404	5.94
21	A"	1050	1007	21.87
22	A"	1021	979	11.33
23	A"	828	794	52.03
24	A"	770	739	0.10
25	A"	566	543	6.91
26	A"	233	224	2.05
27	A"	162	155	0.88

Atom	x (Å)	y (Å)	z (Å)
C1	1.368	-1.410	0.000
C2	0.148	-0.746	0.000
C3	0.000	0.632	0.000
C4	-1.325	1.336	0.000
H5	2.308	-0.854	0.000
H6	1.422	-2.499	0.000
H7	-0.766	-1.353	0.000
H8	0.905	1.249	0.000
H9	-2.157	0.616	0.000
H10	-1.431	1.986	0.886
H11	-1.431	1.986	-0.886

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3894	2.4582	3.8471	1.0922	1.0901	2.1349	2.6998	4.0665	4.4900	4.4900
C2	1.3894		1.3856	2.5509	2.1626	2.1668	1.0971	2.1343	2.6776	3.2779	3.2779
C3	2.4582	1.3856		1.5008	2.7446	3.4384	2.1274	1.0961	2.1571	2.1606	2.1606
C4	3.8471	2.5509	1.5008		4.2420	4.7176	2.7473	2.2320	1.1007	1.1039	1.1039
H5	1.0922	2.1626	2.7446	4.2420		1.8693	3.1141	2.5279	4.7008	4.7782	4.7782
H6	1.0901	2.1668	3.4384	4.7176	1.8693		2.4692	3.7840	4.7446	5.3890	5.3890
H7	2.1349	1.0971	2.1274	2.7473	3.1141	2.4692		3.0930	2.4113	3.5185	3.5185
H8	2.6998	2.1343	1.0961	2.2320	2.5279	3.7840	3.0930		3.1272	2.6053	2.6053
H9	4.0665	2.6776	2.1571	1.1007	4.7008	4.7446	2.4113	3.1272		1.7858	1.7858
H10	4.4900	3.2779	2.1606	1.1039	4.7782	5.3890	3.5185	2.6053	1.7858		1.7722
H11	4.4900	3.2779	2.1606	1.1039	4.7782	5.3890	3.5185	2.6053	1.7858	1.7722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.703	C1	C2	H7	117.830
C2	C1	H5	120.782	C2	C1	H6	121.354
C2	C3	C4	124.152	C2	C3	H8	118.172
C3	C2	H7	117.467	C3	C4	H9	111.103
C3	C4	H10	111.189	C3	C4	H11	111.189
C4	C3	H8	117.676	H5	C1	H6	117.863
H9	C4	H10	108.203	H9	C4	H11	108.203
H10	C4	H11	106.783

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

using model chemistry: MP2/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: MP2/aug-cc-pVDZ

States and conformations

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