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	hartrees
Energy at 0K	-156.028114
Energy at 298.15K	-156.034471
HF Energy	-155.505970
Nuclear repulsion energy	109.067346

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3294	3118	12.64
2	A'	3199	3028	12.35
3	A'	3192	3021	23.52
4	A'	3175	3005	10.20
5	A'	3152	2983	13.66
6	A'	3057	2893	29.24
7	A'	1566	1482	7.22
8	A'	1548	1465	0.38
9	A'	1523	1442	12.07
10	A'	1471	1392	1.84
11	A'	1387	1313	0.01
12	A'	1334	1263	1.80
13	A'	1192	1128	0.23
14	A'	1164	1101	0.38
15	A'	1023	968	3.88
16	A'	909	860	3.24
17	A'	518	491	0.61
18	A'	295	279	0.15
19	A"	3115	2948	23.01
20	A"	1530	1448	5.97
21	A"	1068	1011	0.88
22	A"	1022	968	25.42
23	A"	786	744	52.35
24	A"	753	712	0.29
25	A"	562	532	4.53
26	A"	226	214	1.64
27	A"	144	136	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	1.364	-1.408	0.000
C2	0.149	-0.746	0.000
C3	0.000	0.629	0.000
C4	-1.321	1.336	0.000
H5	2.303	-0.861	0.000
H6	1.422	-2.492	0.000
H7	-0.760	-1.351	0.000
H8	0.898	1.249	0.000
H9	-2.152	0.621	0.000
H10	-1.429	1.982	0.882
H11	-1.429	1.982	-0.882

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3836	2.4511	3.8394	1.0873	1.0855	2.1246	2.6973	4.0597	4.4806	4.4806
C2	1.3836		1.3826	2.5489	2.1575	2.1607	1.0922	2.1304	2.6767	3.2731	3.2731
C3	2.4511	1.3826		1.4989	2.7430	3.4292	2.1210	1.0909	2.1522	2.1575	2.1575
C4	3.8394	2.5489	1.4989		4.2386	4.7094	2.7457	2.2208	1.0960	1.0991	1.0991
H5	1.0873	2.1575	2.7430	4.2386		1.8543	3.1024	2.5349	4.6956	4.7745	4.7745
H6	1.0855	2.1607	3.4292	4.7094	1.8543		2.4616	3.7772	4.7397	5.3784	5.3784
H7	2.1246	1.0922	2.1210	2.7457	3.1024	2.4616		3.0836	2.4147	3.5131	3.5131
H8	2.6973	2.1304	1.0909	2.2208	2.5349	3.7772	3.0836		3.1137	2.5947	2.5947
H9	4.0597	2.6767	2.1522	1.0960	4.6956	4.7397	2.4147	3.1137		1.7758	1.7758
H10	4.4806	3.2731	2.1575	1.0991	4.7745	5.3784	3.5131	2.5947	1.7758		1.7649
H11	4.4806	3.2731	2.1575	1.0991	4.7745	5.3784	3.5131	2.5947	1.7758	1.7649

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.778	C1	C2	H7	117.730
C2	C1	H5	121.185	C2	C1	H6	121.641
C2	C3	C4	124.350	C2	C3	H8	118.448
C3	C2	H7	117.492	C3	C4	H9	111.128
C3	C4	H10	111.356	C3	C4	H11	111.356
C4	C3	H8	117.202	H5	C1	H6	117.173
H9	C4	H10	107.999	H9	C4	H11	107.999
H10	C4	H11	106.813

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

using model chemistry: CCD/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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All results from a given calculation for CH3CHCHCH2 (methylallyl radical)

using model chemistry: CCD/6-31G*

States and conformations

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