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	hartrees
Energy at 0K	-156.597258
Energy at 298.15K	-156.603585
HF Energy	-156.597258
Nuclear repulsion energy	109.581907

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3261	3125	9.07
2	A'	3164	3032	18.81
3	A'	3160	3028	16.92
4	A'	3142	3011	5.22
5	A'	3122	2991	11.31
6	A'	3024	2897	30.43
7	A'	1533	1469	2.55
8	A'	1512	1449	7.21
9	A'	1474	1412	16.62
10	A'	1407	1348	1.74
11	A'	1343	1287	0.82
12	A'	1290	1236	2.38
13	A'	1209	1158	0.51
14	A'	1150	1102	0.69
15	A'	991	949	4.60
16	A'	888	850	6.40
17	A'	505	484	0.67
18	A'	284	272	0.22
19	A"	3067	2939	15.70
20	A"	1471	1409	6.84
21	A"	1028	985	2.94
22	A"	993	951	25.27
23	A"	801	767	51.06
24	A"	743	711	0.09
25	A"	545	523	6.31
26	A"	218	209	1.89
27	A"	146	140	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	1.351	-1.412	0.000
C2	0.146	-0.743	0.000
C3	0.000	0.630	0.000
C4	-1.307	1.335	0.000
H5	2.289	-0.873	0.000
H6	1.394	-2.491	0.000
H7	-0.762	-1.339	0.000
H8	0.897	1.240	0.000
H9	-2.140	0.633	0.000
H10	-1.410	1.983	0.875
H11	-1.410	1.983	-0.875

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3779	2.4479	3.8223	1.0822	1.0800	2.1141	2.6908	4.0459	4.4629	4.4629
C2	1.3779		1.3798	2.5356	2.1463	2.1483	1.0869	2.1203	2.6686	3.2588	3.2588
C3	2.4479	1.3798		1.4852	2.7376	3.4180	2.1109	1.0855	2.1402	2.1419	2.1419
C4	3.8223	2.5356	1.4852		4.2193	4.6838	2.7292	2.2061	1.0897	1.0940	1.0940
H5	1.0822	2.1463	2.7376	4.2193		1.8493	3.0864	2.5299	4.6779	4.7544	4.7544
H6	1.0800	2.1483	3.4180	4.6838	1.8493		2.4450	3.7644	4.7176	5.3529	5.3529
H7	2.1141	1.0869	2.1109	2.7292	3.0864	2.4450		3.0671	2.4060	3.4964	3.4964
H8	2.6908	2.1203	1.0855	2.2061	2.5299	3.7644	3.0671		3.0976	2.5773	2.5773
H9	4.0459	2.6686	2.1402	1.0897	4.6779	4.7176	2.4060	3.0976		1.7669	1.7669
H10	4.4629	3.2588	2.1419	1.0940	4.7544	5.3529	3.4964	2.5773	1.7669		1.7505
H11	4.4629	3.2588	2.1419	1.0940	4.7544	5.3529	3.4964	2.5773	1.7669	1.7505

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.163	C1	C2	H7	117.642
C2	C1	H5	121.027	C2	C1	H6	121.392
C2	C3	C4	124.468	C2	C3	H8	118.152
C3	C2	H7	117.195	C3	C4	H9	111.515
C3	C4	H10	111.390	C3	C4	H11	111.390
C4	C3	H8	117.380	H5	C1	H6	117.581
H9	C4	H10	108.022	H9	C4	H11	108.022
H10	C4	H11	106.273

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

using model chemistry: mPW1PW91/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	-0.882
2	C	-0.075
3	C	-0.195
4	C	-0.564
5	H	0.221
6	H	0.315
7	H	0.310
8	H	0.236
9	H	0.228
10	H	0.202
11	H	0.202

	x	y	z	Total
	-0.363	0.449	0.000	0.577
CHELPG
AIM
ESP

	x	y	z
x	8.863	-2.372	0.000
y	-2.372	9.904	0.000
z	0.000	0.000	5.840

<r²>	103.024
(<r²>)^1/2	10.150

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

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