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	hartrees
Energy at 0K	-156.395362
Energy at 298.15K	-156.401700
HF Energy	-156.218990
Nuclear repulsion energy	108.737005

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3283	3147	10.44
2	A'	3176	3044	21.23
3	A'	3173	3041	19.46
4	A'	3160	3029	5.19
5	A'	3139	3009	11.47
6	A'	3034	2908	33.46
7	A'	1527	1464	4.13
8	A'	1511	1448	4.53
9	A'	1467	1406	13.25
10	A'	1406	1348	0.75
11	A'	1338	1282	0.81
12	A'	1290	1237	2.36
13	A'	1199	1149	0.56
14	A'	1151	1103	0.47
15	A'	990	949	4.44
16	A'	891	854	5.73
17	A'	507	486	0.70
18	A'	288	276	0.17
19	A"	3088	2960	20.62
20	A"	1463	1402	5.67
21	A"	1027	984	4.56
22	A"	1003	962	15.88
23	A"	782	750	40.02
24	A"	743	712	0.24
25	A"	549	526	4.04
26	A"	222	213	1.26
27	A"	153	147	0.90

Atom	x (Å)	y (Å)	z (Å)
C1	1.361	-1.422	0.000
C2	0.146	-0.749	0.000
C3	0.000	0.633	0.000
C4	-1.316	1.345	0.000
H5	2.306	-0.874	0.000
H6	1.405	-2.511	0.000
H7	-0.770	-1.351	0.000
H8	0.907	1.248	0.000
H9	-2.157	0.637	0.000
H10	-1.420	1.999	0.884
H11	-1.420	1.999	-0.884

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3885	2.4647	3.8496	1.0923	1.0900	2.1320	2.7084	4.0764	4.4960	4.4960
C2	1.3885		1.3896	2.5539	2.1629	2.1654	1.0965	2.1369	2.6885	3.2839	3.2839
C3	2.4647	1.3896		1.4960	2.7545	3.4436	2.1281	1.0957	2.1574	2.1592	2.1592
C4	3.8496	2.5539	1.4960		4.2471	4.7192	2.7507	2.2245	1.1001	1.1041	1.1041
H5	1.0923	2.1629	2.7545	4.2471		1.8685	3.1125	2.5416	4.7119	4.7867	4.7867
H6	1.0900	2.1654	3.4436	4.7192	1.8685		2.4650	3.7920	4.7540	5.3944	5.3944
H7	2.1320	1.0965	2.1281	2.7507	3.1125	2.4650		3.0930	2.4242	3.5249	3.5249
H8	2.7084	2.1369	1.0957	2.2245	2.5416	3.7920	3.0930		3.1246	2.5994	2.5994
H9	4.0764	2.6885	2.1574	1.1001	4.7119	4.7540	2.4242	3.1246		1.7833	1.7833
H10	4.4960	3.2839	2.1592	1.1041	4.7867	5.3944	3.5249	2.5994	1.7833		1.7672
H11	4.4960	3.2839	2.1592	1.1041	4.7867	5.3944	3.5249	2.5994	1.7833	1.7672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.043	C1	C2	H7	117.703
C2	C1	H5	120.892	C2	C1	H6	121.316
C2	C3	C4	124.474	C2	C3	H8	118.103
C3	C2	H7	117.255	C3	C4	H9	111.504
C3	C4	H10	111.392	C3	C4	H11	111.392
C4	C3	H8	117.423	H5	C1	H6	117.791
H9	C4	H10	108.008	H9	C4	H11	108.008
H10	C4	H11	106.306

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

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/cc-pVDZ

States and conformations

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