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	hartrees
Energy at 0K	-155.506743
Energy at 298.15K	-155.513140
HF Energy	-155.506743
Nuclear repulsion energy	109.061264

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3420	3073	22.24
2	A'	3330	2992	22.24
3	A'	3328	2990	38.04
4	A'	3317	2981	6.86
5	A'	3265	2934	27.00
6	A'	3184	2861	43.04
7	A'	1649	1482	2.94
8	A'	1643	1476	3.08
9	A'	1611	1447	5.07
10	A'	1566	1407	1.57
11	A'	1455	1307	1.01
12	A'	1352	1215	1.20
13	A'	1256	1129	0.21
14	A'	1204	1082	0.19
15	A'	1072	963	1.52
16	A'	931	836	1.93
17	A'	530	476	0.44
18	A'	305	274	0.11
19	A"	3227	2900	42.26
20	A"	1624	1459	4.15
21	A"	1120	1006	0.09
22	A"	1023	919	25.61
23	A"	781	702	50.73
24	A"	747	671	0.04
25	A"	557	501	4.42
26	A"	220	198	1.50
27	A"	137	123	0.38

Atom	x (Å)	y (Å)	z (Å)
C1	1.367	-1.417	0.000
C2	0.146	-0.750	0.000
C3	0.000	0.633	0.000
C4	-1.322	1.344	0.000
H5	2.297	-0.877	0.000
H6	1.418	-2.490	0.000
H7	-0.751	-1.349	0.000
H8	0.889	1.244	0.000
H9	-2.149	0.643	0.000
H10	-1.426	1.984	0.874
H11	-1.426	1.984	-0.874

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3909	2.4640	3.8538	1.0756	1.0741	2.1195	2.7033	4.0749	4.4863	4.4863
C2	1.3909		1.3912	2.5576	2.1547	2.1549	1.0789	2.1278	2.6849	3.2725	3.2725
C3	2.4640	1.3912		1.5007	2.7490	3.4299	2.1197	1.0783	2.1491	2.1495	2.1495
C4	3.8538	2.5576	1.5007		4.2460	4.7123	2.7527	2.2127	1.0848	1.0877	1.0877
H5	1.0756	2.1547	2.7490	4.2460		1.8369	3.0849	2.5457	4.6987	4.7757	4.7757
H6	1.0741	2.1549	3.4299	4.7123	1.8369		2.4513	3.7709	4.7474	5.3725	5.3725
H7	2.1195	1.0789	2.1197	2.7527	3.0849	2.4513		3.0679	2.4331	3.5104	3.5104
H8	2.7033	2.1278	1.0783	2.2127	2.5457	3.7709	3.0679		3.0968	2.5826	2.5826
H9	4.0749	2.6849	2.1491	1.0848	4.6987	4.7474	2.4331	3.0968		1.7561	1.7561
H10	4.4863	3.2725	2.1495	1.0877	4.7757	5.3725	3.5104	2.5826	1.7561		1.7475
H11	4.4863	3.2725	2.1495	1.0877	4.7757	5.3725	3.5104	2.5826	1.7561	1.7475

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.669	C1	C2	H7	117.666
C2	C1	H5	121.225	C2	C1	H6	121.369
C2	C3	C4	124.310	C2	C3	H8	118.454
C3	C2	H7	117.665	C3	C4	H9	111.434
C3	C4	H10	111.290	C3	C4	H11	111.290
C4	C3	H8	117.235	H5	C1	H6	117.406
H9	C4	H10	107.864	H9	C4	H11	107.864
H10	C4	H11	106.894

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

using model chemistry: HF/6-31G*

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	-0.385
2	C	-0.152
3	C	-0.164
4	C	-0.513
5	H	0.174
6	H	0.177
7	H	0.178
8	H	0.174
9	H	0.170
10	H	0.170
11	H	0.170

	x	y	z	Total
	-0.161	0.187	0.000	0.247
CHELPG
AIM
ESP

	x	y	z
x	6.592	-1.354	0.000
y	-1.354	7.400	0.000
z	0.000	0.000	3.255

<r²>	104.025
(<r²>)^1/2	10.199

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

using model chemistry: HF/6-31G*

States and conformations

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