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	hartrees
Energy at 0K	-156.493015
Energy at 298.15K	-156.499210
HF Energy	-156.493015
Nuclear repulsion energy	108.522303

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3201	3146	17.82
2	A'	3104	3050	26.50
3	A'	3098	3045	31.22
4	A'	3077	3024	12.08
5	A'	3056	3003	17.24
6	A'	2952	2901	45.71
7	A'	1515	1489	1.24
8	A'	1486	1460	7.61
9	A'	1451	1426	15.79
10	A'	1384	1361	1.20
11	A'	1316	1293	2.25
12	A'	1260	1238	2.04
13	A'	1209	1188	1.36
14	A'	1121	1102	0.66
15	A'	975	958	5.29
16	A'	870	855	6.53
17	A'	498	490	0.66
18	A'	283	278	0.17
19	A"	2996	2945	24.59
20	A"	1448	1423	7.13
21	A"	1000	983	1.81
22	A"	960	944	29.19
23	A"	756	743	57.09
24	A"	711	699	0.44
25	A"	526	517	7.81
26	A"	208	205	1.98
27	A"	138	136	1.18

Atom	x (Å)	y (Å)	z (Å)
C1	1.362	-1.430	0.000
C2	0.148	-0.750	0.000
C3	0.000	0.638	0.000
C4	-1.317	1.351	0.000
H5	2.310	-0.890	0.000
H6	1.403	-2.518	0.000
H7	-0.770	-1.349	0.000
H8	0.904	1.254	0.000
H9	-2.159	0.644	0.000
H10	-1.422	2.005	0.882
H11	-1.422	2.005	-0.882

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3922	2.4765	3.8620	1.0907	1.0885	2.1334	2.7233	4.0868	4.5088	4.5088
C2	1.3922		1.3957	2.5611	2.1667	2.1685	1.0956	2.1421	2.6951	3.2909	3.2909
C3	2.4765	1.3957		1.4979	2.7695	3.4538	2.1309	1.0941	2.1588	2.1606	2.1606
C4	3.8620	2.5611	1.4979		4.2636	4.7296	2.7550	2.2235	1.0987	1.1032	1.1032
H5	1.0907	2.1667	2.7695	4.2636		1.8633	3.1134	2.5641	4.7247	4.8046	4.8046
H6	1.0885	2.1685	3.4538	4.7296	1.8633		2.4672	3.8050	4.7632	5.4050	5.4050
H7	2.1334	1.0956	2.1309	2.7550	3.1134	2.4672		3.0948	2.4298	3.5288	3.5288
H8	2.7233	2.1421	1.0941	2.2235	2.5641	3.8050	3.0948		3.1229	2.5983	2.5983
H9	4.0868	2.6951	2.1588	1.0987	4.7247	4.7632	2.4298	3.1229		1.7811	1.7811
H10	4.5088	3.2909	2.1606	1.1032	4.8046	5.4050	3.5288	2.5983	1.7811		1.7647
H11	4.5088	3.2909	2.1606	1.1032	4.8046	5.4050	3.5288	2.5983	1.7811	1.7647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.146	C1	C2	H7	117.599
C2	C1	H5	121.077	C2	C1	H6	121.390
C2	C3	C4	124.418	C2	C3	H8	118.318
C3	C2	H7	117.255	C3	C4	H9	111.473
C3	C4	H10	111.329	C3	C4	H11	111.329
C4	C3	H8	117.264	H5	C1	H6	117.533
H9	C4	H10	108.015	H9	C4	H11	108.015
H10	C4	H11	106.462

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

using model chemistry: B97D3/6-31+G**

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	-0.434
2	C	0.051
3	C	0.030
4	C	-0.684
5	H	0.141
6	H	0.145
7	H	0.128
8	H	0.135
9	H	0.157
10	H	0.165
11	H	0.165

	x	y	z	Total
	-0.408	0.478	0.000	0.629
CHELPG
AIM
ESP

	x	y	z
x	8.703	-2.576	0.000
y	-2.576	9.920	0.000
z	0.000	0.000	5.420

<r²>	104.994
(<r²>)^1/2	10.247

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

using model chemistry: B97D3/6-31+G**

States and conformations

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