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	hartrees
Energy at 0K	-156.639594
Energy at 298.15K	-156.645920
HF Energy	-156.639594
Nuclear repulsion energy	109.246879

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3239	3127	11.87
2	A'	3145	3036	17.51
3	A'	3138	3029	25.01
4	A'	3118	3011	6.49
5	A'	3092	2985	15.04
6	A'	3000	2896	32.66
7	A'	1528	1475	1.35
8	A'	1514	1461	7.82
9	A'	1479	1428	16.00
10	A'	1416	1367	1.71
11	A'	1349	1302	0.89
12	A'	1287	1243	1.92
13	A'	1211	1169	0.99
14	A'	1140	1101	0.70
15	A'	999	965	4.97
16	A'	884	853	6.16
17	A'	509	492	0.64
18	A'	290	280	0.19
19	A"	3033	2928	21.57
20	A"	1477	1426	7.81
21	A"	1031	996	1.87
22	A"	992	957	26.49
23	A"	796	768	59.08
24	A"	739	714	0.11
25	A"	545	527	7.00
26	A"	217	209	1.93
27	A"	145	140	0.97

Atom	x (Å)	y (Å)	z (Å)
C1	1.355	-1.418	0.000
C2	0.150	-0.744	0.000
C3	0.000	0.631	0.000
C4	-1.313	1.341	0.000
H5	2.297	-0.883	0.000
H6	1.396	-2.499	0.000
H7	-0.760	-1.342	0.000
H8	0.896	1.246	0.000
H9	-2.149	0.639	0.000
H10	-1.417	1.990	0.877
H11	-1.417	1.990	-0.877

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3810	2.4571	3.8377	1.0835	1.0814	2.1162	2.7038	4.0629	4.4800	4.4800
C2	1.3810		1.3837	2.5465	2.1518	2.1524	1.0885	2.1260	2.6823	3.2711	3.2711
C3	2.4571	1.3837		1.4919	2.7514	3.4276	2.1148	1.0870	2.1487	2.1501	2.1501
C4	3.8377	2.5465	1.4919		4.2396	4.6989	2.7392	2.2110	1.0917	1.0961	1.0961
H5	1.0835	2.1518	2.7514	4.2396		1.8501	3.0912	2.5488	4.6990	4.7769	4.7769
H6	1.0814	2.1524	3.4276	4.6989	1.8501		2.4467	3.7785	4.7339	5.3698	5.3698
H7	2.1162	1.0885	2.1148	2.7392	3.0912	2.4467		3.0730	2.4192	3.5078	3.5078
H8	2.7038	2.1260	1.0870	2.2110	2.5488	3.7785	3.0730		3.1051	2.5834	2.5834
H9	4.0629	2.6823	2.1487	1.0917	4.6990	4.7339	2.4192	3.1051		1.7693	1.7693
H10	4.4800	3.2711	2.1501	1.0961	4.7769	5.3698	3.5078	2.5834	1.7693		1.7535
H11	4.4800	3.2711	2.1501	1.0961	4.7769	5.3698	3.5078	2.5834	1.7693	1.7535

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.431	C1	C2	H7	117.456
C2	C1	H5	121.175	C2	C1	H6	121.399
C2	C3	C4	124.593	C2	C3	H8	118.239
C3	C2	H7	117.113	C3	C4	H9	111.602
C3	C4	H10	111.441	C3	C4	H11	111.441
C4	C3	H8	117.168	H5	C1	H6	117.425
H9	C4	H10	107.939	H9	C4	H11	107.939
H10	C4	H11	106.236

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

using model chemistry: B3LYP/TZVP

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	-0.281
2	C	-0.092
3	C	-0.079
4	C	-0.390
5	H	0.113
6	H	0.114
7	H	0.113
8	H	0.123
9	H	0.125
10	H	0.126
11	H	0.126

	x	y	z	Total
	-0.374	0.426	0.000	0.566
CHELPG
AIM
ESP

	x	y	z
x	8.366	-2.389	0.000
y	-2.389	9.565	0.000
z	0.000	0.000	4.951

<r²>	103.875
(<r²>)^1/2	10.192

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

using model chemistry: B3LYP/TZVP

States and conformations

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