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	hartrees
Energy at 0K	-156.448230
Energy at 298.15K	-156.454565
HF Energy	-156.448230
Nuclear repulsion energy	109.568472

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3259	3132	9.74
2	A'	3160	3037	15.24
3	A'	3153	3031	23.41
4	A'	3134	3012	5.63
5	A'	3117	2996	11.57
6	A'	3017	2900	29.66
7	A'	1534	1474	3.25
8	A'	1509	1450	7.46
9	A'	1470	1413	16.50
10	A'	1404	1349	1.86
11	A'	1341	1289	0.59
12	A'	1288	1238	2.36
13	A'	1213	1165	0.51
14	A'	1151	1107	0.57
15	A'	989	950	5.16
16	A'	888	854	6.17
17	A'	506	487	0.72
18	A'	285	274	0.19
19	A"	3060	2941	17.50
20	A"	1465	1408	6.96
21	A"	1025	985	3.85
22	A"	992	953	22.83
23	A"	797	766	49.76
24	A"	743	714	0.07
25	A"	546	525	5.81
26	A"	219	210	1.70
27	A"	151	145	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	1.350	-1.413	0.000
C2	0.146	-0.742	0.000
C3	0.000	0.630	0.000
C4	-1.305	1.335	0.000
H5	2.289	-0.873	0.000
H6	1.393	-2.493	0.000
H7	-0.764	-1.338	0.000
H8	0.899	1.241	0.000
H9	-2.141	0.633	0.000
H10	-1.410	1.985	0.875
H11	-1.410	1.985	-0.875

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3773	2.4483	3.8211	1.0834	1.0809	2.1153	2.6915	4.0459	4.4643	4.4643
C2	1.3773		1.3800	2.5346	2.1465	2.1491	1.0884	2.1210	2.6690	3.2603	3.2603
C3	2.4483	1.3800		1.4837	2.7384	3.4194	2.1112	1.0869	2.1407	2.1429	2.1429
C4	3.8211	2.5346	1.4837		4.2186	4.6836	2.7275	2.2064	1.0910	1.0954	1.0954
H5	1.0834	2.1465	2.7384	4.2186		1.8509	3.0886	2.5299	4.6789	4.7562	4.7562
H6	1.0809	2.1491	3.4194	4.6836	1.8509		2.4471	3.7660	4.7182	5.3552	5.3552
H7	2.1153	1.0884	2.1112	2.7275	3.0886	2.4471		3.0687	2.4044	3.4969	3.4969
H8	2.6915	2.1210	1.0869	2.2064	2.5299	3.7660	3.0687		3.0998	2.5794	2.5794
H9	4.0459	2.6690	2.1407	1.0910	4.6789	4.7182	2.4044	3.0998		1.7685	1.7685
H10	4.4643	3.2603	2.1429	1.0954	4.7562	5.3552	3.4969	2.5794	1.7685		1.7509
H11	4.4643	3.2603	2.1429	1.0954	4.7562	5.3552	3.4969	2.5794	1.7685	1.7509

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.225	C1	C2	H7	117.680
C2	C1	H5	120.992	C2	C1	H6	121.439
C2	C3	C4	124.478	C2	C3	H8	118.097
C3	C2	H7	117.095	C3	C4	H9	111.579
C3	C4	H10	111.488	C3	C4	H11	111.488
C4	C3	H8	117.424	H5	C1	H6	117.568
H9	C4	H10	107.965	H9	C4	H11	107.965
H10	C4	H11	106.106

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

using model chemistry: HSEh1PBE/cc-pVTZ

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	-0.274
2	C	-0.080
3	C	-0.113
4	C	-0.266
5	H	0.107
6	H	0.115
7	H	0.110
8	H	0.105
9	H	0.094
10	H	0.102
11	H	0.102

	x	y	z	Total
	-0.348	0.417	0.000	0.543
CHELPG
AIM
ESP

	x	y	z
x	8.419	-2.298	0.000
y	-2.298	9.460	0.000
z	0.000	0.000	4.747

<r²>	102.968
(<r²>)^1/2	10.147

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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