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	hartrees
Energy at 0K	-155.960738
Energy at 298.15K	-155.967143
HF Energy	-155.506412
Nuclear repulsion energy	109.357994

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3366	3109	13.06
2	A'	3271	3022	13.26
3	A'	3264	3015	24.29
4	A'	3250	3002	9.90
5	A'	3221	2976	15.28
6	A'	3128	2889	31.16
7	A'	1597	1476	7.24
8	A'	1584	1463	0.01
9	A'	1559	1440	11.36
10	A'	1507	1392	1.78
11	A'	1414	1306	0.05
12	A'	1350	1247	1.62
13	A'	1218	1125	0.21
14	A'	1187	1096	0.29
15	A'	1043	963	3.57
16	A'	924	853	3.03
17	A'	526	485	0.57
18	A'	300	277	0.14
19	A"	3184	2941	25.19
20	A"	1565	1446	5.93
21	A"	1089	1006	0.71
22	A"	1034	955	26.02
23	A"	797	736	53.92
24	A"	762	704	0.38
25	A"	567	523	4.62
26	A"	227	210	1.66
27	A"	145	134	0.51

Atom	x (Å)	y (Å)	z (Å)
C1	1.361	-1.407	0.000
C2	0.148	-0.745	0.000
C3	0.000	0.628	0.000
C4	-1.318	1.335	0.000
H5	2.296	-0.863	0.000
H6	1.417	-2.485	0.000
H7	-0.756	-1.347	0.000
H8	0.893	1.244	0.000
H9	-2.146	0.626	0.000
H10	-1.424	1.978	0.878
H11	-1.424	1.978	-0.878

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3822	2.4481	3.8331	1.0813	1.0795	2.1179	2.6914	4.0534	4.4702	4.4702
C2	1.3822		1.3809	2.5442	2.1512	2.1536	1.0858	2.1237	2.6719	3.2640	3.2640
C3	2.4481	1.3809		1.4953	2.7372	3.4202	2.1148	1.0846	2.1457	2.1494	2.1494
C4	3.8331	2.5442	1.4953		4.2292	4.6977	2.7401	2.2127	1.0899	1.0930	1.0930
H5	1.0813	2.1512	2.7372	4.2292		1.8448	3.0897	2.5307	4.6842	4.7619	4.7619
H6	1.0795	2.1536	3.4202	4.6977	1.8448		2.4527	3.7651	4.7296	5.3624	5.3624
H7	2.1179	1.0858	2.1148	2.7401	3.0897	2.4527		3.0709	2.4134	3.5028	3.5028
H8	2.6914	2.1237	1.0846	2.2127	2.5307	3.7651	3.0709		3.1009	2.5844	2.5844
H9	4.0534	2.6719	2.1457	1.0899	4.6842	4.7296	2.4134	3.1009		1.7656	1.7656
H10	4.4702	3.2640	2.1494	1.0930	4.7619	5.3624	3.5028	2.5844	1.7656		1.7551
H11	4.4702	3.2640	2.1494	1.0930	4.7619	5.3624	3.5028	2.5844	1.7656	1.7551

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.745	C1	C2	H7	117.716
C2	C1	H5	121.190	C2	C1	H6	121.567
C2	C3	C4	124.343	C2	C3	H8	118.441
C3	C2	H7	117.539	C3	C4	H9	111.227
C3	C4	H10	111.337	C3	C4	H11	111.337
C4	C3	H8	117.216	H5	C1	H6	117.243
H9	C4	H10	107.965	H9	C4	H11	107.965
H10	C4	H11	106.814

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

using model chemistry: CID/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: CID/6-31G*

States and conformations

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