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	hartrees
Energy at 0K	-154.827440
Energy at 298.15K	-154.833749
HF Energy	-154.827440
Nuclear repulsion energy	109.281778

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3194	3136	5.41
2	A'	3091	3035	6.33
3	A'	3085	3030	17.72
4	A'	3058	3003	1.71
5	A'	3051	2996	7.13
6	A'	2943	2890	14.92
7	A'	1538	1511	1.31
8	A'	1499	1472	11.37
9	A'	1468	1441	19.58
10	A'	1394	1369	14.36
11	A'	1338	1314	0.67
12	A'	1285	1262	2.27
13	A'	1253	1230	1.13
14	A'	1151	1130	0.22
15	A'	997	979	15.19
16	A'	890	874	7.52
17	A'	515	506	0.71
18	A'	286	281	0.21
19	A"	2988	2934	9.95
20	A"	1469	1443	13.47
21	A"	1024	1005	11.02
22	A"	972	955	21.40
23	A"	794	780	79.54
24	A"	731	718	0.09
25	A"	534	524	8.00
26	A"	219	216	2.03
27	A"	157	154	2.12

Atom	x (Å)	y (Å)	z (Å)
C1	1.355	-1.405	0.000
C2	0.149	-0.740	0.000
C3	0.000	0.635	0.000
C4	-1.311	1.322	0.000
H5	2.300	-0.849	0.000
H6	1.411	-2.496	0.000
H7	-0.775	-1.338	0.000
H8	0.905	1.259	0.000
H9	-2.141	0.593	0.000
H10	-1.430	1.978	0.887
H11	-1.430	1.978	-0.887

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3773	2.4493	3.8137	1.0957	1.0926	2.1313	2.7020	4.0270	4.4708	4.4708
C2	1.3773		1.3829	2.5263	2.1531	2.1626	1.1012	2.1369	2.6500	3.2658	3.2658
C3	2.4493	1.3829		1.4800	2.7374	3.4345	2.1199	1.0994	2.1417	2.1527	2.1527
C4	3.8137	2.5263	1.4800		4.2134	4.6888	2.7131	2.2172	1.1047	1.1096	1.1096
H5	1.0957	2.1531	2.7374	4.2134		1.8712	3.1132	2.5282	4.6693	4.7636	4.7636
H6	1.0926	2.1626	3.4345	4.6888	1.8712		2.4737	3.7893	4.7073	5.3734	5.3734
H7	2.1313	1.1012	2.1199	2.7131	3.1132	2.4737		3.0933	2.3653	3.4943	3.4943
H8	2.7020	2.1369	1.0994	2.2172	2.5282	3.7893	3.0933		3.1185	2.5992	2.5992
H9	4.0270	2.6500	2.1417	1.1047	4.6693	4.7073	2.3653	3.1185		1.7919	1.7919
H10	4.4708	3.2658	2.1527	1.1096	4.7636	5.3734	3.4943	2.5992	1.7919		1.7738
H11	4.4708	3.2658	2.1527	1.1096	4.7636	5.3734	3.4943	2.5992	1.7919	1.7738

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.091	C1	C2	H7	118.194
C2	C1	H5	120.650	C2	C1	H6	121.806
C2	C3	C4	123.833	C2	C3	H8	118.384
C3	C2	H7	116.715	C3	C4	H9	111.082
C3	C4	H10	111.661	C3	C4	H11	111.661
C4	C3	H8	117.783	H5	C1	H6	117.544
H9	C4	H10	108.043	H9	C4	H11	108.043
H10	C4	H11	106.123

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

using model chemistry: LSDA/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	-0.419
2	C	-0.207
3	C	-0.170
4	C	-0.691
5	H	0.199
6	H	0.204
7	H	0.197
8	H	0.198
9	H	0.222
10	H	0.233
11	H	0.233

	x	y	z	Total
	-0.410	0.460	0.000	0.616
CHELPG
AIM
ESP

	x	y	z
x	7.456	-2.249	0.000
y	-2.249	8.540	0.000
z	0.000	0.000	2.898

<r²>	102.712
(<r²>)^1/2	10.135

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

using model chemistry: LSDA/3-21G*

States and conformations

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