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	hartrees
Energy at 0K	-156.357888
Energy at 298.15K	-156.364284
HF Energy	-156.357888
Nuclear repulsion energy	108.986092

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3297	3154	16.84
2	A'	3192	3054	12.46
3	A'	3184	3046	38.48
4	A'	3164	3027	7.26
5	A'	3144	3008	13.44
6	A'	3034	2902	35.50
7	A'	1564	1496	3.29
8	A'	1548	1480	6.62
9	A'	1520	1454	15.58
10	A'	1462	1399	5.17
11	A'	1383	1323	0.27
12	A'	1321	1263	1.64
13	A'	1257	1203	0.65
14	A'	1180	1129	0.08
15	A'	1027	982	8.16
16	A'	911	871	4.46
17	A'	519	497	0.57
18	A'	293	280	0.13
19	A"	3090	2956	24.96
20	A"	1522	1455	10.47
21	A"	1066	1019	4.72
22	A"	1013	969	23.01
23	A"	827	792	72.84
24	A"	762	729	0.09
25	A"	553	529	5.86
26	A"	223	213	1.91
27	A"	151	145	1.03

Atom	x (Å)	y (Å)	z (Å)
C1	1.359	-1.421	0.000
C2	0.148	-0.746	0.000
C3	0.000	0.636	0.000
C4	-1.314	1.341	0.000
H5	2.303	-0.883	0.000
H6	1.407	-2.503	0.000
H7	-0.765	-1.343	0.000
H8	0.898	1.253	0.000
H9	-2.150	0.633	0.000
H10	-1.425	1.991	0.879
H11	-1.425	1.991	-0.879

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3861	2.4648	3.8434	1.0861	1.0836	2.1259	2.7132	4.0659	4.4905	4.4905
C2	1.3861		1.3898	2.5483	2.1589	2.1613	1.0910	2.1355	2.6802	3.2773	3.2773
C3	2.4648	1.3898		1.4914	2.7580	3.4396	2.1213	1.0900	2.1499	2.1544	2.1544
C4	3.8434	2.5483	1.4914		4.2455	4.7095	2.7392	2.2139	1.0951	1.0992	1.0992
H5	1.0861	2.1589	2.7580	4.2455		1.8518	3.1023	2.5561	4.7034	4.7882	4.7882
H6	1.0836	2.1613	3.4396	4.7095	1.8518		2.4627	3.7906	4.7421	5.3843	5.3843
H7	2.1259	1.0910	2.1213	2.7392	3.1023	2.4627		3.0832	2.4129	3.5103	3.5103
H8	2.7132	2.1355	1.0900	2.2139	2.5561	3.7906	3.0832		3.1104	2.5914	2.5914
H9	4.0659	2.6802	2.1499	1.0951	4.7034	4.7421	2.4129	3.1104		1.7724	1.7724
H10	4.4905	3.2773	2.1544	1.0992	4.7882	5.3843	3.5103	2.5914	1.7724		1.7588
H11	4.4905	3.2773	2.1544	1.0992	4.7882	5.3843	3.5103	2.5914	1.7724	1.7588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.225	C1	C2	H7	117.742
C2	C1	H5	121.197	C2	C1	H6	121.629
C2	C3	C4	124.338	C2	C3	H8	118.397
C3	C2	H7	117.033	C3	C4	H9	111.526
C3	C4	H10	111.639	C3	C4	H11	111.639
C4	C3	H8	117.264	H5	C1	H6	117.175
H9	C4	H10	107.754	H9	C4	H11	107.754
H10	C4	H11	106.267

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

using model chemistry: HSEh1PBE/6-31G

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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Number	Element	Mulliken
1	C	-0.350
2	C	-0.118
3	C	-0.114
4	C	-0.550
5	H	0.151
6	H	0.152
7	H	0.151
8	H	0.150
9	H	0.171
10	H	0.178
11	H	0.178

	x	y	z	Total
	-0.326	0.376	0.000	0.498
CHELPG
AIM
ESP

	x	y	z
x	7.333	-2.031	0.000
y	-2.031	8.462	0.000
z	0.000	0.000	3.162

<r²>	103.698
(<r²>)^1/2	10.183

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

using model chemistry: HSEh1PBE/6-31G

States and conformations

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