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	hartrees
Energy at 0K	-26.421614
Energy at 298.15K	-26.427936
HF Energy	-25.978254
Nuclear repulsion energy	59.897179

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3318	3150	17.70
2	A'	3216	3053	9.62
3	A'	3212	3050	26.44
4	A'	3202	3040	17.52
5	A'	3183	3022	17.02
6	A'	3072	2916	37.54
7	A'	1552	1474	10.02
8	A'	1538	1460	0.03
9	A'	1504	1428	14.47
10	A'	1448	1374	2.22
11	A'	1361	1292	0.27
12	A'	1320	1253	1.80
13	A'	1193	1132	0.14
14	A'	1158	1099	0.18
15	A'	995	945	6.53
16	A'	900	855	4.53
17	A'	506	480	0.61
18	A'	288	273	0.11
19	A"	3149	2989	27.16
20	A"	1500	1424	9.60
21	A"	1073	1019	36.82
22	A"	1046	993	19.99
23	A"	795	754	39.86
24	A"	715	679	47.20
25	A"	548	520	15.91
26	A"	227	216	2.69
27	A"	153	145	0.99

Atom	x (Å)	y (Å)	z (Å)
C1	1.388	-1.420	0.000
C2	0.145	-0.756	0.000
C3	0.000	0.640	0.000
C4	-1.341	1.347	0.000
H5	2.324	-0.854	0.000
H6	1.451	-2.512	0.000
H7	-0.768	-1.366	0.000
H8	0.908	1.256	0.000
H9	-2.170	0.620	0.000
H10	-1.448	1.997	0.890
H11	-1.448	1.997	-0.890

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.4092	2.4838	3.8862	1.0943	1.0933	2.1563	2.7186	4.1011	4.5287	4.5287
C2	1.4092		1.4032	2.5749	2.1811	2.1881	1.0976	2.1515	2.6929	3.3025	3.3025
C3	2.4838	1.4032		1.5159	2.7622	3.4693	2.1472	1.0971	2.1701	2.1748	2.1748
C4	3.8862	2.5749	1.5159		4.2745	4.7627	2.7725	2.2505	1.1032	1.1069	1.1069
H5	1.0943	2.1811	2.7622	4.2745		1.8741	3.1338	2.5403	4.7292	4.8105	4.8105
H6	1.0933	2.1881	3.4693	4.7627	1.8741		2.4972	3.8063	4.7871	5.4333	5.4333
H7	2.1563	1.0976	2.1472	2.7725	3.1338	2.4972		3.1111	2.4305	3.5440	3.5440
H8	2.7186	2.1515	1.0971	2.2505	2.5403	3.8063	3.1111		3.1429	2.6250	2.6250
H9	4.1011	2.6929	2.1701	1.1032	4.7292	4.7871	2.4305	3.1429		1.7916	1.7916
H10	4.5287	3.3025	2.1748	1.1069	4.8105	5.4333	3.5440	2.6250	1.7916		1.7796
H11	4.5287	3.3025	2.1748	1.1069	4.8105	5.4333	3.5440	2.6250	1.7916	1.7796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.054	C1	C2	H7	118.140
C2	C1	H5	120.679	C2	C1	H6	121.428
C2	C3	C4	123.749	C2	C3	H8	118.224
C3	C2	H7	117.807	C3	C4	H9	110.924
C3	C4	H10	111.072	C3	C4	H11	111.072
C4	C3	H8	118.027	H5	C1	H6	117.893
H9	C4	H10	108.315	H9	C4	H11	108.315
H10	C4	H11	106.995

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

using model chemistry: MP2/CEP-31G*

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/CEP-31G*

States and conformations

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