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	hartrees
Energy at 0K	-156.056932
Energy at 298.15K	-156.063348
HF Energy	-155.518104
Nuclear repulsion energy	109.715025

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3373	3152	9.88
2	A'	3262	3048	12.08
3	A'	3256	3042	22.43
4	A'	3240	3027	8.12
5	A'	3226	3014	11.01
6	A'	3112	2907	28.79
7	A'	1583	1479	5.77
8	A'	1563	1460	1.17
9	A'	1531	1430	13.55
10	A'	1469	1372	2.09
11	A'	1392	1301	0.16
12	A'	1344	1256	2.14
13	A'	1198	1119	0.21
14	A'	1163	1087	0.44
15	A'	1026	959	3.66
16	A'	916	856	4.35
17	A'	521	487	0.67
18	A'	295	275	0.21
19	A"	3185	2976	19.92
20	A"	1537	1436	5.05
21	A"	1070	1000	4.12
22	A"	1050	981	21.00
23	A"	794	742	46.77
24	A"	768	717	1.73
25	A"	571	533	4.03
26	A"	231	216	1.42
27	A"	151	141	0.66

Atom	x (Å)	y (Å)	z (Å)
C1	1.358	-1.400	0.000
C2	0.148	-0.741	0.000
C3	0.000	0.625	0.000
C4	-1.315	1.328	0.000
H5	2.287	-0.851	0.000
H6	1.415	-2.475	0.000
H7	-0.755	-1.342	0.000
H8	0.893	1.239	0.000
H9	-2.138	0.617	0.000
H10	-1.423	1.970	0.876
H11	-1.423	1.970	-0.876

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3774	2.4382	3.8191	1.0791	1.0772	2.1139	2.6792	4.0363	4.4556	4.4556
C2	1.3774		1.3747	2.5343	2.1421	2.1477	1.0845	2.1156	2.6595	3.2533	3.2533
C3	2.4382	1.3747		1.4911	2.7227	3.4084	2.1070	1.0833	2.1384	2.1444	2.1444
C4	3.8191	2.5343	1.4911		4.2104	4.6818	2.7276	2.2099	1.0876	1.0909	1.0909
H5	1.0791	2.1421	2.7227	4.2104		1.8434	3.0818	2.5127	4.6630	4.7425	4.7425
H6	1.0772	2.1477	3.4084	4.6818	1.8434		2.4486	3.7507	4.7107	5.3460	5.3460
H7	2.1139	1.0845	2.1070	2.7276	3.0818	2.4486		3.0618	2.3979	3.4896	3.4896
H8	2.6792	2.1156	1.0833	2.2099	2.5127	3.7507	3.0618		3.0944	2.5814	2.5814
H9	4.0363	2.6595	2.1384	1.0876	4.6630	4.7107	2.3979	3.0944		1.7630	1.7630
H10	4.4556	3.2533	2.1444	1.0909	4.7425	5.3460	3.4896	2.5814	1.7630		1.7511
H11	4.4556	3.2533	2.1444	1.0909	4.7425	5.3460	3.4896	2.5814	1.7630	1.7511

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.738	C1	C2	H7	117.835
C2	C1	H5	120.906	C2	C1	H6	121.601
C2	C3	C4	124.290	C2	C3	H8	118.307
C3	C2	H7	117.428	C3	C4	H9	111.082
C3	C4	H10	111.362	C3	C4	H11	111.362
C4	C3	H8	117.403	H5	C1	H6	117.493
H9	C4	H10	108.047	H9	C4	H11	108.047
H10	C4	H11	106.752

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

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G**

States and conformations

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