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	hartrees
Energy at 0K	-156.568923
Energy at 298.15K	-156.575227
HF Energy	-156.568923
Nuclear repulsion energy	109.327706

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3264	3115	16.62
2	A'	3167	3023	37.11
3	A'	3164	3019	16.06
4	A'	3147	3003	9.51
5	A'	3126	2984	15.67
6	A'	3029	2891	37.23
7	A'	1547	1476	3.62
8	A'	1526	1457	7.44
9	A'	1493	1425	17.22
10	A'	1427	1362	2.17
11	A'	1352	1291	0.34
12	A'	1297	1237	2.01
13	A'	1216	1160	0.50
14	A'	1156	1104	0.25
15	A'	1000	954	5.67
16	A'	893	852	5.24
17	A'	508	485	0.67
18	A'	287	274	0.16
19	A"	3073	2933	26.09
20	A"	1495	1427	9.08
21	A"	1034	986	2.87
22	A"	991	946	28.08
23	A"	779	743	57.36
24	A"	732	699	1.03
25	A"	545	520	7.19
26	A"	218	208	2.16
27	A"	145	138	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.352	-1.417	0.000
C2	0.147	-0.745	0.000
C3	0.000	0.630	0.000
C4	-1.308	1.341	0.000
H5	2.295	-0.881	0.000
H6	1.396	-2.499	0.000
H7	-0.764	-1.343	0.000
H8	0.899	1.243	0.000
H9	-2.147	0.643	0.000
H10	-1.413	1.990	0.876
H11	-1.413	1.990	-0.876

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3807	2.4540	3.8317	1.0845	1.0825	2.1175	2.6987	4.0604	4.4750	4.4750
C2	1.3807		1.3827	2.5423	2.1525	2.1540	1.0895	2.1253	2.6803	3.2679	3.2679
C3	2.4540	1.3827		1.4881	2.7477	3.4267	2.1159	1.0881	2.1470	2.1479	2.1479
C4	3.8317	2.5423	1.4881		4.2324	4.6962	2.7380	2.2090	1.0918	1.0959	1.0959
H5	1.0845	2.1525	2.7477	4.2324		1.8508	3.0934	2.5414	4.6957	4.7705	4.7705
H6	1.0825	2.1540	3.4267	4.6962	1.8508		2.4503	3.7748	4.7353	5.3677	5.3677
H7	2.1175	1.0895	2.1159	2.7380	3.0934	2.4503		3.0745	2.4194	3.5069	3.5069
H8	2.6987	2.1253	1.0881	2.2090	2.5414	3.7748	3.0745		3.1048	2.5829	2.5829
H9	4.0604	2.6803	2.1470	1.0918	4.6957	4.7353	2.4194	3.1048		1.7675	1.7675
H10	4.4750	3.2679	2.1479	1.0959	4.7705	5.3677	3.5069	2.5829	1.7675		1.7528
H11	4.4750	3.2679	2.1479	1.0959	4.7705	5.3677	3.5069	2.5829	1.7675	1.7528

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.251	C1	C2	H7	117.534
C2	C1	H5	121.185	C2	C1	H6	121.500
C2	C3	C4	124.599	C2	C3	H8	118.180
C3	C2	H7	117.214	C3	C4	H9	111.728
C3	C4	H10	111.542	C3	C4	H11	111.542
C4	C3	H8	117.221	H5	C1	H6	117.315
H9	C4	H10	107.783	H9	C4	H11	107.783
H10	C4	H11	106.195

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

using model chemistry: mPW1PW91/6-311G*

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	-0.450
2	C	-0.201
3	C	-0.180
4	C	-0.689
5	H	0.214
6	H	0.219
7	H	0.195
8	H	0.200
9	H	0.227
10	H	0.233
11	H	0.233

	x	y	z	Total
	-0.311	0.367	0.000	0.481
CHELPG
AIM
ESP

	x	y	z
x	7.844	-2.210	0.000
y	-2.210	8.965	0.000
z	0.000	0.000	4.012

<r²>	103.354
(<r²>)^1/2	10.166

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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