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	hartrees
Energy at 0K	-155.736587
Energy at 298.15K	-155.742827
HF Energy	-155.736587
Nuclear repulsion energy	109.858490

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3143	4.16
2	A'	3073	3039	5.38
3	A'	3063	3030	22.36
4	A'	3041	3008	1.01
5	A'	3036	3003	9.29
6	A'	2928	2896	18.53
7	A'	1537	1521	1.31
8	A'	1455	1439	12.38
9	A'	1397	1381	21.12
10	A'	1332	1318	7.90
11	A'	1292	1277	1.94
12	A'	1246	1232	2.52
13	A'	1209	1196	1.87
14	A'	1136	1124	1.00
15	A'	947	936	8.29
16	A'	871	862	9.84
17	A'	497	492	0.96
18	A'	275	272	0.24
19	A"	2971	2938	7.56
20	A"	1384	1369	9.53
21	A"	979	969	9.65
22	A"	952	941	15.96
23	A"	781	772	55.01
24	A"	720	712	0.23
25	A"	528	522	6.70
26	A"	215	213	1.61
27	A"	155	153	1.56

Atom	x (Å)	y (Å)	z (Å)
C1	1.338	-1.408	0.000
C2	0.143	-0.738	0.000
C3	0.000	0.630	0.000
C4	-1.291	1.326	0.000
H5	2.283	-0.859	0.000
H6	1.384	-2.497	0.000
H7	-0.782	-1.330	0.000
H8	0.912	1.239	0.000
H9	-2.131	0.616	0.000
H10	-1.404	1.986	0.878
H11	-1.404	1.986	-0.878

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3703	2.4386	3.7928	1.0925	1.0891	2.1214	2.6816	4.0160	4.4508	4.4508
C2	1.3703		1.3756	2.5127	2.1431	2.1523	1.0985	2.1213	2.6460	3.2531	3.2531
C3	2.4386	1.3756		1.4662	2.7259	3.4193	2.1109	1.0967	2.1306	2.1399	2.1399
C4	3.7928	2.5127	1.4662		4.1887	4.6649	2.7043	2.2047	1.0995	1.1046	1.1046
H5	1.0925	2.1431	2.7259	4.1887		1.8677	3.1006	2.5066	4.6533	4.7389	4.7389
H6	1.0891	2.1523	3.4193	4.6649	1.8677		2.4596	3.7654	4.6942	5.3510	5.3510
H7	2.1214	1.0985	2.1109	2.7043	3.1006	2.4596		3.0778	2.3677	3.4867	3.4867
H8	2.6816	2.1213	1.0967	2.2047	2.5066	3.7654	3.0778		3.1059	2.5867	2.5867
H9	4.0160	2.6460	2.1306	1.0995	4.6533	4.6942	2.3677	3.1059		1.7826	1.7826
H10	4.4508	3.2531	2.1399	1.1046	4.7389	5.3510	3.4867	2.5867	1.7826		1.7561
H11	4.4508	3.2531	2.1399	1.1046	4.7389	5.3510	3.4867	2.5867	1.7826	1.7561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.268	C1	C2	H7	118.055
C2	C1	H5	120.545	C2	C1	H6	121.697
C2	C3	C4	124.273	C2	C3	H8	117.755
C3	C2	H7	116.678	C3	C4	H9	111.486
C3	C4	H10	111.924	C3	C4	H11	111.924
C4	C3	H8	117.972	H5	C1	H6	117.758
H9	C4	H10	107.952	H9	C4	H11	107.952
H10	C4	H11	105.295

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

using model chemistry: LSDA/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	-0.302
2	C	-0.050
3	C	-0.125
4	C	-0.319
5	H	0.110
6	H	0.116
7	H	0.108
8	H	0.113
9	H	0.107
10	H	0.121
11	H	0.121

	x	y	z	Total
	-0.464	0.536	0.000	0.709
CHELPG
AIM
ESP

	x	y	z
x	8.972	-2.564	0.000
y	-2.564	10.066	0.000
z	0.000	0.000	4.859

<r²>	102.272
(<r²>)^1/2	10.113

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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