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	hartrees
Energy at 0K	-156.557305
Energy at 298.15K	-156.563633
HF Energy	-156.557305
Nuclear repulsion energy	109.021570

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3281	3144	10.30
2	A'	3177	3045	35.08
3	A'	3173	3040	3.69
4	A'	3160	3028	5.95
5	A'	3137	3006	12.69
6	A'	3027	2901	33.48
7	A'	1537	1473	3.35
8	A'	1503	1440	7.49
9	A'	1456	1395	15.18
10	A'	1390	1332	1.53
11	A'	1334	1278	0.83
12	A'	1285	1231	2.49
13	A'	1215	1165	0.68
14	A'	1152	1104	0.69
15	A'	982	941	4.39
16	A'	888	851	6.44
17	A'	506	485	0.70
18	A'	287	275	0.21
19	A"	3081	2952	17.55
20	A"	1447	1387	6.80
21	A"	1014	972	4.52
22	A"	986	945	23.86
23	A"	803	770	51.59
24	A"	739	708	0.05
25	A"	542	520	6.34
26	A"	220	211	1.86
27	A"	148	142	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	1.353	-1.422	0.000
C2	0.144	-0.747	0.000
C3	0.000	0.633	0.000
C4	-1.308	1.345	0.000
H5	2.300	-0.882	0.000
H6	1.395	-2.509	0.000
H7	-0.772	-1.346	0.000
H8	0.906	1.246	0.000
H9	-2.149	0.641	0.000
H10	-1.409	1.998	0.881
H11	-1.409	1.998	-0.881

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3854	2.4610	3.8390	1.0897	1.0875	2.1265	2.7053	4.0654	4.4835	4.4835
C2	1.3854		1.3873	2.5458	2.1600	2.1612	1.0944	2.1330	2.6806	3.2739	3.2739
C3	2.4610	1.3873		1.4888	2.7539	3.4379	2.1245	1.0933	2.1493	2.1500	2.1500
C4	3.8390	2.5458	1.4888		4.2392	4.7070	2.7439	2.2154	1.0969	1.1012	1.1012
H5	1.0897	2.1600	2.7539	4.2392		1.8618	3.1063	2.5436	4.7025	4.7771	4.7771
H6	1.0875	2.1612	3.4379	4.7070	1.8618		2.4589	3.7865	4.7420	5.3803	5.3803
H7	2.1265	1.0944	2.1245	2.7439	3.1063	2.4589		3.0873	2.4184	3.5162	3.5162
H8	2.7053	2.1330	1.0933	2.2154	2.5436	3.7865	3.0873		3.1140	2.5879	2.5879
H9	4.0654	2.6806	2.1493	1.0969	4.7025	4.7420	2.4184	3.1140		1.7788	1.7788
H10	4.4835	3.2739	2.1500	1.1012	4.7771	5.3803	3.5162	2.5879	1.7788		1.7618
H11	4.4835	3.2739	2.1500	1.1012	4.7771	5.3803	3.5162	2.5879	1.7788	1.7618

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.138	C1	C2	H7	117.597
C2	C1	H5	121.083	C2	C1	H6	121.370
C2	C3	C4	124.510	C2	C3	H8	118.124
C3	C2	H7	117.265	C3	C4	H9	111.556
C3	C4	H10	111.352	C3	C4	H11	111.352
C4	C3	H8	117.366	H5	C1	H6	117.547
H9	C4	H10	108.047	H9	C4	H11	108.047
H10	C4	H11	106.258

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.350
2	C	1.281
3	C	0.563
4	C	0.120
5	H	-0.431
6	H	-0.421
7	H	-0.661
8	H	-0.601
9	H	-0.199
10	H	-0.000
11	H	-0.000

	x	y	z	Total
	-0.366	0.448	0.000	0.579
CHELPG
AIM
ESP

	x	y	z
x	8.921	-2.401	0.000
y	-2.401	9.999	0.000
z	0.000	0.000	5.908

<r²>	103.920
(<r²>)^1/2	10.194

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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