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	hartrees
Energy at 0K	-156.311674
Energy at 298.15K	-156.318083
HF Energy	-155.562903
Nuclear repulsion energy	109.721206

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3276	3106	10.13
2	A'	3199	3033	12.92
3	A'	3195	3029	14.69
4	A'	3185	3020	8.21
5	A'	3130	2968	15.25
6	A'	3054	2896	28.14
7	A'	1553	1472	2.15
8	A'	1546	1466	6.14
9	A'	1508	1430	12.49
10	A'	1439	1364	1.36
11	A'	1365	1295	0.45
12	A'	1305	1237	1.97
13	A'	1200	1138	0.23
14	A'	1163	1103	0.39
15	A'	1008	955	2.85
16	A'	898	852	4.26
17	A'	510	484	0.58
18	A'	289	274	0.20
19	A"	3091	2931	19.12
20	A"	1509	1430	5.51
21	A"	1056	1002	1.89
22	A"	1022	969	26.55
23	A"	821	778	47.89
24	A"	772	732	0.39
25	A"	558	529	5.22
26	A"	226	214	1.59
27	A"	154	146	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	1.356	-1.405	0.000
C2	0.147	-0.742	0.000
C3	0.000	0.628	0.000
C4	-1.312	1.331	0.000
H5	2.285	-0.859	0.000
H6	1.405	-2.479	0.000
H7	-0.754	-1.337	0.000
H8	0.891	1.237	0.000
H9	-2.136	0.623	0.000
H10	-1.417	1.972	0.875
H11	-1.417	1.972	-0.875

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3796	2.4443	3.8221	1.0772	1.0751	2.1109	2.6825	4.0383	4.4572	4.4572
C2	1.3796		1.3781	2.5350	2.1415	2.1453	1.0790	2.1140	2.6594	3.2526	3.2526
C3	2.4443	1.3781		1.4886	2.7263	3.4105	2.1049	1.0788	2.1359	2.1403	2.1403
C4	3.8221	2.5350	1.4886		4.2114	4.6802	2.7261	2.2051	1.0864	1.0896	1.0896
H5	1.0772	2.1415	2.7263	4.2114		1.8433	3.0758	2.5170	4.6625	4.7423	4.7423
H6	1.0751	2.1453	3.4105	4.6802	1.8433		2.4425	3.7512	4.7078	5.3432	5.3432
H7	2.1109	1.0790	2.1049	2.7261	3.0758	2.4425		3.0542	2.3984	3.4869	3.4869
H8	2.6825	2.1140	1.0788	2.2051	2.5170	3.7512	3.0542		3.0884	2.5758	2.5758
H9	4.0383	2.6594	2.1359	1.0864	4.6625	4.7078	2.3984	3.0884		1.7614	1.7614
H10	4.4572	3.2526	2.1403	1.0896	4.7423	5.3432	3.4869	2.5758	1.7614		1.7492
H11	4.4572	3.2526	2.1403	1.0896	4.7423	5.3432	3.4869	2.5758	1.7614	1.7492

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.837	C1	C2	H7	117.800
C2	C1	H5	120.808	C2	C1	H6	121.354
C2	C3	C4	124.281	C2	C3	H8	118.223
C3	C2	H7	117.363	C3	C4	H9	111.130
C3	C4	H10	111.285	C3	C4	H11	111.285
C4	C3	H8	117.496	H5	C1	H6	117.838
H9	C4	H10	108.092	H9	C4	H11	108.092
H10	C4	H11	106.774

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

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

using model chemistry: CCSD=FULL/cc-pVTZ

States and conformations

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