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	hartrees
Energy at 0K	-155.623624
Energy at 298.15K	-155.630016
HF Energy	-155.623624
Nuclear repulsion energy	109.327359

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3287	3145	10.93
2	A'	3189	3051	20.75
3	A'	3186	3048	13.62
4	A'	3165	3028	3.50
5	A'	3144	3008	9.86
6	A'	3044	2912	21.58
7	A'	1567	1499	8.73
8	A'	1548	1481	2.26
9	A'	1519	1454	12.87
10	A'	1461	1397	7.57
11	A'	1385	1325	0.44
12	A'	1319	1262	1.72
13	A'	1239	1185	0.63
14	A'	1159	1109	0.14
15	A'	1036	991	9.84
16	A'	900	861	5.26
17	A'	522	499	0.55
18	A'	293	280	0.17
19	A"	3088	2954	17.77
20	A"	1542	1475	10.09
21	A"	1069	1023	7.23
22	A"	1013	969	24.27
23	A"	817	782	76.28
24	A"	751	719	0.23
25	A"	552	528	6.74
26	A"	221	212	2.25
27	A"	150	144	1.20

Atom	x (Å)	y (Å)	z (Å)
C1	1.367	-1.399	0.000
C2	0.154	-0.741	0.000
C3	0.000	0.633	0.000
C4	-1.327	1.321	0.000
H5	2.300	-0.848	0.000
H6	1.426	-2.479	0.000
H7	-0.752	-1.343	0.000
H8	0.888	1.259	0.000
H9	-2.145	0.597	0.000
H10	-1.441	1.965	0.881
H11	-1.441	1.965	-0.881

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3799	2.4494	3.8290	1.0835	1.0813	2.1202	2.7006	4.0401	4.4699	4.4699
C2	1.3799		1.3832	2.5396	2.1486	2.1530	1.0877	2.1306	2.6607	3.2628	3.2628
C3	2.4494	1.3832		1.4950	2.7357	3.4230	2.1142	1.0865	2.1456	2.1508	2.1508
C4	3.8290	2.5396	1.4950		4.2265	4.6925	2.7254	2.2164	1.0927	1.0970	1.0970
H5	1.0835	2.1486	2.7357	4.2265		1.8505	3.0922	2.5360	4.6744	4.7627	4.7627
H6	1.0813	2.1530	3.4230	4.6925	1.8505		2.4565	3.7760	4.7131	5.3613	5.3613
H7	2.1202	1.0877	2.1142	2.7254	3.0922	2.4565		3.0755	2.3882	3.4919	3.4919
H8	2.7006	2.1306	1.0865	2.2164	2.5360	3.7760	3.0755		3.1050	2.5882	2.5882
H9	4.0401	2.6607	2.1456	1.0927	4.6744	4.7131	2.3882	3.1050		1.7734	1.7734
H10	4.4699	3.2628	2.1508	1.0970	4.7627	5.3613	3.4919	2.5882	1.7734		1.7613
H11	4.4699	3.2628	2.1508	1.0970	4.7627	5.3613	3.4919	2.5882	1.7734	1.7613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.867	C1	C2	H7	117.972
C2	C1	H5	120.958	C2	C1	H6	121.568
C2	C3	C4	123.808	C2	C3	H8	118.753
C3	C2	H7	117.161	C3	C4	H9	111.073
C3	C4	H10	111.224	C3	C4	H11	111.224
C4	C3	H8	117.439	H5	C1	H6	117.473
H9	C4	H10	108.173	H9	C4	H11	108.173
H10	C4	H11	106.801

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

using model chemistry: B1B95/3-21G

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	-0.404
2	C	-0.232
3	C	-0.185
4	C	-0.656
5	H	0.200
6	H	0.204
7	H	0.206
8	H	0.203
9	H	0.216
10	H	0.224
11	H	0.224

	x	y	z	Total
	-0.320	0.357	0.000	0.480
CHELPG
AIM
ESP

	x	y	z
x	7.119	-2.065	0.000
y	-2.065	8.153	0.000
z	0.000	0.000	2.822

<r²>	102.956
(<r²>)^1/2	10.147

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

using model chemistry: B1B95/3-21G

States and conformations

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