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	hartrees
Energy at 0K	-156.536471
Energy at 298.15K	-156.542755
HF Energy	-156.536471
Nuclear repulsion energy	108.968695

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3268	3138	11.61
2	A'	3168	3042	18.95
3	A'	3163	3037	25.15
4	A'	3146	3020	7.74
5	A'	3125	3000	13.41
6	A'	3020	2900	34.25
7	A'	1536	1475	2.12
8	A'	1513	1453	8.48
9	A'	1475	1416	17.03
10	A'	1410	1354	1.93
11	A'	1338	1285	0.79
12	A'	1285	1234	2.06
13	A'	1216	1167	0.77
14	A'	1146	1100	0.54
15	A'	989	950	5.98
16	A'	887	851	6.28
17	A'	504	484	0.63
18	A'	285	274	0.18
19	A"	3071	2948	17.82
20	A"	1473	1414	8.36
21	A"	1022	981	2.86
22	A"	985	945	29.15
23	A"	788	757	63.97
24	A"	734	704	0.20
25	A"	540	519	7.76
26	A"	217	208	2.23
27	A"	145	139	1.16

Atom	x (Å)	y (Å)	z (Å)
C1	1.356	-1.424	0.000
C2	0.146	-0.747	0.000
C3	0.000	0.634	0.000
C4	-1.311	1.346	0.000
H5	2.301	-0.886	0.000
H6	1.398	-2.508	0.000
H7	-0.767	-1.345	0.000
H8	0.902	1.247	0.000
H9	-2.151	0.644	0.000
H10	-1.415	1.997	0.879
H11	-1.415	1.997	-0.879

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3864	2.4645	3.8458	1.0868	1.0847	2.1247	2.7093	4.0722	4.4892	4.4892
C2	1.3864		1.3889	2.5509	2.1591	2.1600	1.0916	2.1326	2.6863	3.2772	3.2772
C3	2.4645	1.3889		1.4924	2.7575	3.4385	2.1227	1.0904	2.1515	2.1522	2.1522
C4	3.8458	2.5509	1.4924		4.2463	4.7109	2.7462	2.2152	1.0946	1.0987	1.0987
H5	1.0868	2.1591	2.7575	4.2463		1.8562	3.1019	2.5511	4.7080	4.7843	4.7843
H6	1.0847	2.1600	3.4385	4.7109	1.8562		2.4569	3.7874	4.7470	5.3829	5.3829
H7	2.1247	1.0916	2.1227	2.7462	3.1019	2.4569		3.0830	2.4243	3.5163	3.5163
H8	2.7093	2.1326	1.0904	2.2152	2.5511	3.7874	3.0830		3.1120	2.5885	2.5885
H9	4.0722	2.6863	2.1515	1.0946	4.7080	4.7470	2.4243	3.1120		1.7734	1.7734
H10	4.4892	3.2772	2.1522	1.0987	4.7843	5.3829	3.5163	2.5885	1.7734		1.7583
H11	4.4892	3.2772	2.1522	1.0987	4.7843	5.3829	3.5163	2.5885	1.7734	1.7583

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.251	C1	C2	H7	117.562
C2	C1	H5	121.136	C2	C1	H6	121.396
C2	C3	C4	124.554	C2	C3	H8	118.176
C3	C2	H7	117.187	C3	C4	H9	111.618
C3	C4	H10	111.428	C3	C4	H11	111.428
C4	C3	H8	117.270	H5	C1	H6	117.468
H9	C4	H10	107.915	H9	C4	H11	107.915
H10	C4	H11	106.295

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

using model chemistry: B3PW91/6-31+G**

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	-0.399
2	C	-0.019
3	C	0.033
4	C	-0.719
5	H	0.149
6	H	0.153
7	H	0.142
8	H	0.147
9	H	0.166
10	H	0.174
11	H	0.174

	x	y	z	Total
	-0.385	0.459	0.000	0.599
CHELPG
AIM
ESP

	x	y	z
x	8.293	-2.402	0.000
y	-2.402	9.492	0.000
z	0.000	0.000	5.198

<r²>	104.098
(<r²>)^1/2	10.203

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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