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	hartrees
Energy at 0K	-156.413546
Energy at 298.15K	-156.419754
HF Energy	-156.413546
Nuclear repulsion energy	108.893506

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3177	3138	10.15
2	A'	3078	3041	13.17
3	A'	3069	3032	27.84
4	A'	3047	3010	6.19
5	A'	3035	2998	11.00
6	A'	2933	2897	30.20
7	A'	1499	1481	1.76
8	A'	1462	1445	7.77
9	A'	1424	1407	17.32
10	A'	1354	1338	2.53
11	A'	1300	1284	1.73
12	A'	1249	1234	2.44
13	A'	1200	1185	1.14
14	A'	1119	1105	0.99
15	A'	960	948	5.43
16	A'	864	853	7.48
17	A'	493	487	0.76
18	A'	277	273	0.19
19	A"	2969	2933	15.82
20	A"	1417	1399	6.68
21	A"	987	975	4.11
22	A"	958	947	21.16
23	A"	771	762	48.02
24	A"	718	710	0.28
25	A"	527	521	6.49
26	A"	211	209	1.66
27	A"	149	147	1.04

Atom	x (Å)	y (Å)	z (Å)
C1	1.360	-1.419	0.000
C2	0.147	-0.747	0.000
C3	0.000	0.634	0.000
C4	-1.315	1.342	0.000
H5	2.305	-0.875	0.000
H6	1.404	-2.507	0.000
H7	-0.768	-1.348	0.000
H8	0.903	1.252	0.000
H9	-2.153	0.631	0.000
H10	-1.420	1.994	0.882
H11	-1.420	1.994	-0.882

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3868	2.4632	3.8442	1.0905	1.0884	2.1289	2.7104	4.0674	4.4892	4.4892
C2	1.3868		1.3889	2.5492	2.1616	2.1629	1.0951	2.1368	2.6811	3.2776	3.2776
C3	2.4632	1.3889		1.4932	2.7553	3.4408	2.1263	1.0938	2.1528	2.1544	2.1544
C4	3.8442	2.5492	1.4932		4.2448	4.7121	2.7449	2.2197	1.0981	1.1021	1.1021
H5	1.0905	2.1616	2.7553	4.2448		1.8638	3.1090	2.5480	4.7053	4.7834	4.7834
H6	1.0884	2.1629	3.4408	4.7121	1.8638		2.4616	3.7923	4.7433	5.3858	5.3858
H7	2.1289	1.0951	2.1263	2.7449	3.1090	2.4616		3.0909	2.4159	3.5174	3.5174
H8	2.7104	2.1368	1.0938	2.2197	2.5480	3.7923	3.0909		3.1179	2.5926	2.5926
H9	4.0674	2.6811	2.1528	1.0981	4.7053	4.7433	2.4159	3.1179		1.7810	1.7810
H10	4.4892	3.2776	2.1544	1.1021	4.7834	5.3858	3.5174	2.5926	1.7810		1.7644
H11	4.4892	3.2776	2.1544	1.1021	4.7834	5.3858	3.5174	2.5926	1.7810	1.7644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.099	C1	C2	H7	117.652
C2	C1	H5	121.049	C2	C1	H6	121.343
C2	C3	C4	124.339	C2	C3	H8	118.305
C3	C2	H7	117.249	C3	C4	H9	111.446
C3	C4	H10	111.327	C3	C4	H11	111.327
C4	C3	H8	117.356	H5	C1	H6	117.608
H9	C4	H10	108.089	H9	C4	H11	108.089
H10	C4	H11	106.347

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.199
2	C	-0.106
3	C	-0.068
4	C	-0.199
5	H	0.078
6	H	0.099
7	H	0.070
8	H	0.071
9	H	0.075
10	H	0.089
11	H	0.089

	x	y	z	Total
	-0.406	0.478	0.000	0.627
CHELPG
AIM
ESP

	x	y	z
x	9.000	-2.567	0.000
y	-2.567	10.134	0.000
z	0.000	0.000	5.341

<r²>	104.277
(<r²>)^1/2	10.212

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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