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	hartrees
Energy at 0K	-153.640118
Energy at 298.15K	-153.646181
HF Energy	-153.640118
Nuclear repulsion energy	108.170248

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3812	3113	0.02
2	A'	3749	3061	0.82
3	A'	3702	3023	0.00
4	A'	3699	3020	2.55
5	A'	3643	2974	2.52
6	A'	3554	2902	1.86
7	A'	1833	1496	2.01
8	A'	1747	1426	1.98
9	A'	1739	1420	0.32
10	A'	1702	1390	5.05
11	A'	1542	1259	6.85
12	A'	1403	1146	1.49
13	A'	1330	1086	0.59
14	A'	1276	1042	0.35
15	A'	1139	930	0.92
16	A'	986	805	0.95
17	A'	541	442	0.12
18	A'	310	253	0.02
19	A"	3718	3036	1.08
20	A"	1822	1487	2.09
21	A"	1206	984	0.89
22	A"	1035	845	6.03
23	A"	721	589	13.12
24	A"	715	583	0.50
25	A"	565	461	0.62
26	A"	216	177	0.54
27	A"	111	91	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	1.387	-1.419	0.000
C2	0.147	-0.760	0.000
C3	0.000	0.640	0.000
C4	-1.343	1.349	0.000
H5	2.317	-0.867	0.000
H6	1.451	-2.498	0.000
H7	-0.752	-1.365	0.000
H8	0.887	1.263	0.000
H9	-2.160	0.635	0.000
H10	-1.445	1.985	0.878
H11	-1.445	1.985	-0.878

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.4046	2.4828	3.8883	1.0812	1.0808	2.1401	2.7284	4.0993	4.5143	4.5143
C2	1.4046		1.4073	2.5823	2.1722	2.1733	1.0842	2.1538	2.6961	3.2920	3.2920
C3	2.4828	1.4073		1.5189	2.7635	3.4574	2.1418	1.0840	2.1603	2.1603	2.1603
C4	3.8883	2.5823	1.5189		4.2783	4.7551	2.7782	2.2318	1.0855	1.0884	1.0884
H5	1.0812	2.1722	2.7635	4.2783		1.8467	3.1090	2.5650	4.7220	4.8012	4.8012
H6	1.0808	2.1733	3.4574	4.7551	1.8467		2.4775	3.8032	4.7811	5.4088	5.4088
H7	2.1401	1.0842	2.1418	2.7782	3.1090	2.4775		3.0977	2.4462	3.5318	3.5318
H8	2.7284	2.1538	1.0840	2.2318	2.5650	3.8032	3.0977		3.1114	2.5943	2.5943
H9	4.0993	2.6961	2.1603	1.0855	4.7220	4.7811	2.4462	3.1114		1.7618	1.7618
H10	4.5143	3.2920	2.1603	1.0884	4.8012	5.4088	3.5318	2.5943	1.7618		1.7554
H11	4.5143	3.2920	2.1603	1.0884	4.8012	5.4088	3.5318	2.5943	1.7618	1.7554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.000	C1	C2	H7	118.032
C2	C1	H5	121.267	C2	C1	H6	121.399
C2	C3	C4	123.837	C2	C3	H8	119.087
C3	C2	H7	117.967	C3	C4	H9	111.002
C3	C4	H10	110.829	C3	C4	H11	110.829
C4	C3	H8	117.076	H5	C1	H6	117.334
H9	C4	H10	108.279	H9	C4	H11	108.279
H10	C4	H11	107.498

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

using model chemistry: HF/STO-3G

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	-0.117
2	C	-0.068
3	C	-0.040
4	C	-0.188
5	H	0.056
6	H	0.058
7	H	0.056
8	H	0.051
9	H	0.063
10	H	0.064
11	H	0.064

	x	y	z	Total
	-0.112	0.125	0.000	0.168
CHELPG
AIM
ESP

	x	y	z
x	3.617	-0.675	0.000
y	-0.675	4.056	0.000
z	0.000	0.000	1.345

<r²>	104.444
(<r²>)^1/2	10.220

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

using model chemistry: HF/STO-3G

States and conformations

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