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	hartrees
Energy at 0K	-155.524876
Energy at 298.15K	-155.531266
HF Energy	-155.524876
Nuclear repulsion energy	109.065681

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3278	3148	9.89
2	A'	3182	3056	28.94
3	A'	3178	3052	2.94
4	A'	3160	3035	3.28
5	A'	3136	3012	9.41
6	A'	3036	2916	21.44
7	A'	1564	1502	8.88
8	A'	1544	1482	2.04
9	A'	1518	1458	13.72
10	A'	1457	1400	8.51
11	A'	1384	1329	0.24
12	A'	1317	1265	1.69
13	A'	1237	1188	0.57
14	A'	1159	1113	0.12
15	A'	1035	994	10.09
16	A'	900	864	4.72
17	A'	524	503	0.53
18	A'	296	284	0.18
19	A"	3084	2961	16.61
20	A"	1539	1478	10.61
21	A"	1067	1025	7.52
22	A"	1008	968	26.11
23	A"	812	780	76.30
24	A"	750	721	0.05
25	A"	551	529	6.85
26	A"	222	213	2.43
27	A"	148	142	1.14

Atom	x (Å)	y (Å)	z (Å)
C1	1.369	-1.404	0.000
C2	0.153	-0.744	0.000
C3	0.000	0.634	0.000
C4	-1.328	1.327	0.000
H5	2.304	-0.852	0.000
H6	1.426	-2.487	0.000
H7	-0.756	-1.347	0.000
H8	0.892	1.259	0.000
H9	-2.150	0.603	0.000
H10	-1.439	1.973	0.883
H11	-1.439	1.973	-0.883

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3840	2.4553	3.8381	1.0861	1.0841	2.1257	2.7061	4.0514	4.4801	4.4801
C2	1.3840		1.3862	2.5455	2.1544	2.1584	1.0903	2.1352	2.6678	3.2702	3.2702
C3	2.4553	1.3862		1.4977	2.7420	3.4310	2.1199	1.0891	2.1505	2.1550	2.1550
C4	3.8381	2.5455	1.4977		4.2356	4.7038	2.7339	2.2204	1.0957	1.0999	1.0999
H5	1.0861	2.1544	2.7420	4.2356		1.8558	3.0999	2.5407	4.6863	4.7724	4.7724
H6	1.0841	2.1584	3.4310	4.7038	1.8558		2.4616	3.7842	4.7259	5.3737	5.3737
H7	2.1257	1.0903	2.1199	2.7339	3.0999	2.4616		3.0832	2.3969	3.5022	3.5022
H8	2.7061	2.1352	1.0891	2.2204	2.5407	3.7842	3.0832		3.1119	2.5928	2.5928
H9	4.0514	2.6678	2.1505	1.0957	4.6863	4.7259	2.3969	3.1119		1.7782	1.7782
H10	4.4801	3.2702	2.1550	1.0999	4.7724	5.3737	3.5022	2.5928	1.7782		1.7666
H11	4.4801	3.2702	2.1550	1.0999	4.7724	5.3737	3.5022	2.5928	1.7782	1.7666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.824	C1	C2	H7	117.938
C2	C1	H5	120.952	C2	C1	H6	121.502
C2	C3	C4	123.882	C2	C3	H8	118.727
C3	C2	H7	117.238	C3	C4	H9	111.090
C3	C4	H10	111.200	C3	C4	H11	111.200
C4	C3	H8	117.391	H5	C1	H6	117.546
H9	C4	H10	108.166	H9	C4	H11	108.166
H10	C4	H11	106.847

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

using model chemistry: PBE1PBE/3-21G

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	-0.417
2	C	-0.244
3	C	-0.186
4	C	-0.684
5	H	0.208
6	H	0.212
7	H	0.213
8	H	0.211
9	H	0.224
10	H	0.232
11	H	0.232

	x	y	z	Total
	-0.302	0.351	0.000	0.463
CHELPG
AIM
ESP

	x	y	z
x	7.063	-2.001	0.000
y	-2.001	8.084	0.000
z	0.000	0.000	2.834

<r²>	103.403
(<r²>)^1/2	10.169

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

using model chemistry: PBE1PBE/3-21G

States and conformations

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