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	hartrees
Energy at 0K	-155.564196
Energy at 298.15K	-155.570635
HF Energy	-155.564196
Nuclear repulsion energy	109.351752

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3372	3070	16.19
2	A'	3283	2989	43.93
3	A'	3281	2987	5.04
4	A'	3271	2978	4.85
5	A'	3219	2931	24.45
6	A'	3141	2859	42.94
7	A'	1625	1479	1.28
8	A'	1618	1473	6.30
9	A'	1588	1446	8.02
10	A'	1536	1399	1.16
11	A'	1441	1312	0.89
12	A'	1341	1221	1.42
13	A'	1236	1125	0.09
14	A'	1190	1083	0.13
15	A'	1062	967	1.48
16	A'	920	838	2.82
17	A'	528	481	0.44
18	A'	304	277	0.15
19	A"	3177	2893	33.43
20	A"	1594	1452	5.17
21	A"	1110	1010	0.02
22	A"	1020	929	33.30
23	A"	796	725	50.96
24	A"	753	686	0.03
25	A"	556	506	6.26
26	A"	221	201	1.87
27	A"	139	126	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	1.363	-1.413	0.000
C2	0.147	-0.747	0.000
C3	0.000	0.631	0.000
C4	-1.319	1.340	0.000
H5	2.292	-0.875	0.000
H6	1.410	-2.484	0.000
H7	-0.749	-1.345	0.000
H8	0.887	1.241	0.000
H9	-2.145	0.640	0.000
H10	-1.421	1.978	0.873
H11	-1.421	1.978	-0.873

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3868	2.4569	3.8433	1.0738	1.0721	2.1135	2.6960	4.0642	4.4736	4.4736
C2	1.3868		1.3858	2.5500	2.1494	2.1478	1.0772	2.1211	2.6782	3.2628	3.2628
C3	2.4569	1.3858		1.4972	2.7428	3.4194	2.1133	1.0766	2.1447	2.1436	2.1436
C4	3.8433	2.5500	1.4972		4.2362	4.6977	2.7445	2.2085	1.0828	1.0860	1.0860
H5	1.0738	2.1494	2.7428	4.2362		1.8354	3.0777	2.5395	4.6883	4.7634	4.7634
H6	1.0721	2.1478	3.4194	4.6977	1.8354		2.4412	3.7612	4.7320	5.3561	5.3561
H7	2.1135	1.0772	2.1133	2.7445	3.0777	2.4412		3.0600	2.4259	3.5009	3.5009
H8	2.6960	2.1211	1.0766	2.2085	2.5395	3.7612	3.0600		3.0911	2.5756	2.5756
H9	4.0642	2.6782	2.1447	1.0828	4.6883	4.7320	2.4259	3.0911		1.7543	1.7543
H10	4.4736	3.2628	2.1436	1.0860	4.7634	5.3561	3.5009	2.5756	1.7543		1.7450
H11	4.4736	3.2628	2.1436	1.0860	4.7634	5.3561	3.5009	2.5756	1.7543	1.7450

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.782	C1	C2	H7	117.577
C2	C1	H5	121.218	C2	C1	H6	121.201
C2	C3	C4	124.332	C2	C3	H8	118.406
C3	C2	H7	117.641	C3	C4	H9	111.446
C3	C4	H10	111.166	C3	C4	H11	111.166
C4	C3	H8	117.261	H5	C1	H6	117.581
H9	C4	H10	107.976	H9	C4	H11	107.976
H10	C4	H11	106.919

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

using model chemistry: HF/aug-cc-pVTZ

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	-1.122
2	C	-0.134
3	C	-0.257
4	C	-0.800
5	H	0.367
6	H	0.410
7	H	0.353
8	H	0.325
9	H	0.302
10	H	0.278
11	H	0.278

	x	y	z	Total
	-0.231	0.290	0.000	0.371
CHELPG
AIM
ESP

	x	y	z
x	7.848	-1.636	0.000
y	-1.636	8.584	0.000
z	0.000	0.000	5.573

<r²>	103.754
(<r²>)^1/2	10.186

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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