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	hartrees
Energy at 0K	-156.448585
Energy at 298.15K	-156.454979
HF Energy	-156.448585
Nuclear repulsion energy	109.172156

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3301	3148	17.56
2	A'	3197	3049	11.54
3	A'	3191	3043	38.85
4	A'	3171	3024	8.15
5	A'	3150	3004	14.15
6	A'	3039	2898	34.41
7	A'	1566	1494	2.71
8	A'	1550	1478	6.66
9	A'	1521	1451	15.45
10	A'	1463	1396	4.66
11	A'	1385	1321	0.48
12	A'	1321	1260	1.69
13	A'	1258	1200	0.77
14	A'	1180	1125	0.17
15	A'	1027	979	8.15
16	A'	910	868	5.05
17	A'	517	493	0.59
18	A'	290	277	0.13
19	A"	3094	2950	25.11
20	A"	1522	1452	10.08
21	A"	1065	1016	4.96
22	A"	1019	972	21.03
23	A"	832	793	73.33
24	A"	764	728	0.14
25	A"	555	529	5.57
26	A"	222	212	1.83
27	A"	151	144	1.04

Atom	x (Å)	y (Å)	z (Å)
C1	1.357	-1.418	0.000
C2	0.148	-0.745	0.000
C3	0.000	0.634	0.000
C4	-1.313	1.339	0.000
H5	2.299	-0.881	0.000
H6	1.405	-2.499	0.000
H7	-0.763	-1.341	0.000
H8	0.896	1.251	0.000
H9	-2.147	0.633	0.000
H10	-1.423	1.988	0.878
H11	-1.423	1.988	-0.878

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3832	2.4602	3.8374	1.0842	1.0818	2.1214	2.7081	4.0595	4.4829	4.4829
C2	1.3832		1.3874	2.5450	2.1547	2.1572	1.0889	2.1314	2.6768	3.2723	3.2723
C3	2.4602	1.3874		1.4897	2.7532	3.4335	2.1174	1.0879	2.1466	2.1510	2.1510
C4	3.8374	2.5450	1.4897		4.2390	4.7021	2.7354	2.2108	1.0927	1.0970	1.0970
H5	1.0842	2.1547	2.7532	4.2390		1.8483	3.0962	2.5515	4.6959	4.7802	4.7802
H6	1.0818	2.1572	3.4335	4.7021	1.8483		2.4578	3.7837	4.7347	5.3753	5.3753
H7	2.1214	1.0889	2.1174	2.7354	3.0962	2.4578		3.0774	2.4102	3.5050	3.5050
H8	2.7081	2.1314	1.0879	2.2108	2.5515	3.7837	3.0774		3.1051	2.5871	2.5871
H9	4.0595	2.6768	2.1466	1.0927	4.6959	4.7347	2.4102	3.1051		1.7691	1.7691
H10	4.4829	3.2723	2.1510	1.0970	4.7802	5.3753	3.5050	2.5871	1.7691		1.7551
H11	4.4829	3.2723	2.1510	1.0970	4.7802	5.3753	3.5050	2.5871	1.7691	1.7551

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.241	C1	C2	H7	117.730
C2	C1	H5	121.205	C2	C1	H6	121.644
C2	C3	C4	124.359	C2	C3	H8	118.378
C3	C2	H7	117.029	C3	C4	H9	111.526
C3	C4	H10	111.619	C3	C4	H11	111.619
C4	C3	H8	117.263	H5	C1	H6	117.151
H9	C4	H10	107.785	H9	C4	H11	107.785
H10	C4	H11	106.248

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

using model chemistry: B1B95/6-31G

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	-0.337
2	C	-0.106
3	C	-0.116
4	C	-0.521
5	H	0.144
6	H	0.145
7	H	0.144
8	H	0.143
9	H	0.164
10	H	0.171
11	H	0.171

	x	y	z	Total
	-0.348	0.388	0.000	0.521
CHELPG
AIM
ESP

	x	y	z
x	7.384	-2.109	0.000
y	-2.109	8.550	0.000
z	0.000	0.000	3.147

<r²>	103.388
(<r²>)^1/2	10.168

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

using model chemistry: B1B95/6-31G

States and conformations

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