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	hartrees
Energy at 0K	-156.110324
Energy at 298.15K	-156.116699
HF Energy	-155.533949
Nuclear repulsion energy	109.446563

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3313	3138	9.72
2	A'	3206	3036	21.24
3	A'	3202	3033	16.14
4	A'	3187	3019	6.33
5	A'	3170	3002	11.18
6	A'	3063	2901	29.48
7	A'	1558	1476	11.27
8	A'	1536	1454	1.35
9	A'	1510	1430	17.71
10	A'	1453	1376	2.61
11	A'	1378	1305	0.22
12	A'	1331	1260	2.06
13	A'	1183	1120	0.19
14	A'	1144	1084	0.55
15	A'	1018	964	5.72
16	A'	905	858	4.77
17	A'	521	493	0.66
18	A'	295	279	0.19
19	A"	3128	2963	18.33
20	A"	1516	1435	9.51
21	A"	1060	1004	4.56
22	A"	1028	974	32.47
23	A"	787	745	56.49
24	A"	751	711	6.13
25	A"	562	532	7.63
26	A"	227	215	2.50
27	A"	144	137	0.68

Atom	x (Å)	y (Å)	z (Å)
C1	1.359	-1.404	0.000
C2	0.149	-0.742	0.000
C3	0.000	0.626	0.000
C4	-1.317	1.331	0.000
H5	2.295	-0.857	0.000
H6	1.413	-2.484	0.000
H7	-0.758	-1.345	0.000
H8	0.897	1.242	0.000
H9	-2.147	0.621	0.000
H10	-1.423	1.977	0.878
H11	-1.423	1.977	-0.878

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3799	2.4435	3.8268	1.0838	1.0816	2.1187	2.6864	4.0491	4.4656	4.4656
C2	1.3799		1.3762	2.5387	2.1496	2.1529	1.0896	2.1206	2.6697	3.2606	3.2606
C3	2.4435	1.3762		1.4938	2.7331	3.4166	2.1124	1.0883	2.1468	2.1492	2.1492
C4	3.8268	2.5387	1.4938		4.2236	4.6915	2.7338	2.2162	1.0917	1.0952	1.0952
H5	1.0838	2.1496	2.7331	4.2236		1.8507	3.0925	2.5226	4.6817	4.7569	4.7569
H6	1.0816	2.1529	3.4166	4.6915	1.8507		2.4522	3.7622	4.7241	5.3586	5.3586
H7	2.1187	1.0896	2.1124	2.7338	3.0925	2.4522		3.0719	2.4071	3.4996	3.4996
H8	2.6864	2.1206	1.0883	2.2162	2.5226	3.7622	3.0719		3.1067	2.5872	2.5872
H9	4.0491	2.6697	2.1468	1.0917	4.6817	4.7241	2.4071	3.1067		1.7698	1.7698
H10	4.4656	3.2606	2.1492	1.0952	4.7569	5.3586	3.4996	2.5872	1.7698		1.7565
H11	4.4656	3.2606	2.1492	1.0952	4.7569	5.3586	3.4996	2.5872	1.7698	1.7565

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.886	C1	C2	H7	117.694
C2	C1	H5	121.032	C2	C1	H6	121.522
C2	C3	C4	124.345	C2	C3	H8	118.266
C3	C2	H7	117.421	C3	C4	H9	111.316
C3	C4	H10	111.297	C3	C4	H11	111.297
C4	C3	H8	117.390	H5	C1	H6	117.446
H9	C4	H10	108.053	H9	C4	H11	108.053
H10	C4	H11	106.625

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

using model chemistry: MP2=FULL/6-311G*

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: MP2=FULL/6-311G*

States and conformations

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