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	hartrees
Energy at 0K	-155.537867
Energy at 298.15K	-155.544252
HF Energy	-155.537867
Nuclear repulsion energy	109.103220

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3278	3147	10.14
2	A'	3181	3054	27.42
3	A'	3178	3051	5.90
4	A'	3159	3032	2.98
5	A'	3137	3011	9.23
6	A'	3038	2916	21.95
7	A'	1565	1502	8.82
8	A'	1545	1483	2.01
9	A'	1519	1458	13.76
10	A'	1459	1400	8.40
11	A'	1385	1330	0.24
12	A'	1318	1265	1.69
13	A'	1239	1189	0.57
14	A'	1160	1113	0.12
15	A'	1037	995	10.05
16	A'	901	864	4.70
17	A'	525	504	0.52
18	A'	297	285	0.18
19	A"	3084	2960	16.99
20	A"	1540	1479	10.56
21	A"	1068	1026	7.33
22	A"	1008	967	25.73
23	A"	812	780	75.23
24	A"	751	720	0.03
25	A"	551	529	6.82
26	A"	222	213	2.38
27	A"	149	143	1.15

Atom	x (Å)	y (Å)	z (Å)
C1	1.368	-1.405	0.000
C2	0.153	-0.743	0.000
C3	0.000	0.634	0.000
C4	-1.327	1.327	0.000
H5	2.303	-0.853	0.000
H6	1.424	-2.487	0.000
H7	-0.756	-1.346	0.000
H8	0.892	1.259	0.000
H9	-2.150	0.604	0.000
H10	-1.438	1.973	0.883
H11	-1.438	1.973	-0.883

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3835	2.4547	3.8370	1.0858	1.0837	2.1248	2.7055	4.0506	4.4790	4.4790
C2	1.3835		1.3856	2.5447	2.1538	2.1578	1.0901	2.1343	2.6675	3.2695	3.2695
C3	2.4547	1.3856		1.4969	2.7418	3.4301	2.1189	1.0889	2.1497	2.1545	2.1545
C4	3.8370	2.5447	1.4969		4.2347	4.7024	2.7331	2.2192	1.0954	1.0996	1.0996
H5	1.0858	2.1538	2.7418	4.2347		1.8550	3.0989	2.5406	4.6855	4.7717	4.7717
H6	1.0837	2.1578	3.4301	4.7024	1.8550		2.4608	3.7832	4.7250	5.3724	5.3724
H7	2.1248	1.0901	2.1189	2.7331	3.0989	2.4608		3.0819	2.3966	3.5013	3.5013
H8	2.7055	2.1343	1.0889	2.2192	2.5406	3.7832	3.0819		3.1108	2.5918	2.5918
H9	4.0506	2.6675	2.1497	1.0954	4.6855	4.7250	2.3966	3.1108		1.7775	1.7775
H10	4.4790	3.2695	2.1545	1.0996	4.7717	5.3724	3.5013	2.5918	1.7775		1.7658
H11	4.4790	3.2695	2.1545	1.0996	4.7717	5.3724	3.5013	2.5918	1.7775	1.7658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.862	C1	C2	H7	117.919
C2	C1	H5	120.959	C2	C1	H6	121.518
C2	C3	C4	123.917	C2	C3	H8	118.713
C3	C2	H7	117.220	C3	C4	H9	111.101
C3	C4	H10	111.226	C3	C4	H11	111.226
C4	C3	H8	117.370	H5	C1	H6	117.523
H9	C4	H10	108.148	H9	C4	H11	108.148
H10	C4	H11	106.817

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

using model chemistry: HSEh1PBE/3-21G*

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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Number	Element	Mulliken
1	C	-0.413
2	C	-0.240
3	C	-0.182
4	C	-0.679
5	H	0.205
6	H	0.210
7	H	0.210
8	H	0.208
9	H	0.222
10	H	0.230
11	H	0.230

	x	y	z	Total
	-0.302	0.352	0.000	0.463
CHELPG
AIM
ESP

	x	y	z
x	7.055	-1.998	0.000
y	-1.998	8.075	0.000
z	0.000	0.000	2.829

<r²>	103.349
(<r²>)^1/2	10.166

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

using model chemistry: HSEh1PBE/3-21G*

States and conformations

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