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	hartrees
Energy at 0K	-156.087052
Energy at 298.15K	-156.093413
HF Energy	-155.519434
Nuclear repulsion energy	108.443005

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3295	3152	9.90
2	A'	3192	3054	25.56
3	A'	3189	3051	8.69
4	A'	3178	3040	6.99
5	A'	3153	3016	13.18
6	A'	3049	2917	33.67
7	A'	1534	1467	7.07
8	A'	1518	1452	0.92
9	A'	1481	1417	11.31
10	A'	1422	1361	2.00
11	A'	1350	1292	0.23
12	A'	1304	1248	2.57
13	A'	1174	1123	0.18
14	A'	1144	1095	0.25
15	A'	995	952	2.67
16	A'	894	855	4.10
17	A'	509	487	0.62
18	A'	288	276	0.18
19	A"	3114	2979	21.41
20	A"	1477	1413	5.09
21	A"	1041	996	6.10
22	A"	1022	977	18.13
23	A"	792	758	42.13
24	A"	754	721	0.00
25	A"	559	535	4.07
26	A"	225	215	1.56
27	A"	149	143	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	1.371	-1.416	0.000
C2	0.149	-0.750	0.000
C3	0.000	0.633	0.000
C4	-1.327	1.343	0.000
H5	2.315	-0.861	0.000
H6	1.423	-2.509	0.000
H7	-0.767	-1.359	0.000
H8	0.907	1.253	0.000
H9	-2.165	0.625	0.000
H10	-1.433	1.995	0.889
H11	-1.433	1.995	-0.889

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3920	2.4652	3.8590	1.0959	1.0938	2.1387	2.7097	4.0831	4.5040	4.5040
C2	1.3920		1.3906	2.5608	2.1695	2.1721	1.0998	2.1421	2.6917	3.2901	3.2901
C3	2.4652	1.3906		1.5051	2.7550	3.4488	2.1342	1.0991	2.1655	2.1675	2.1675
C4	3.8590	2.5608	1.5051		4.2570	4.7328	2.7593	2.2358	1.1038	1.1071	1.1071
H5	1.0959	2.1695	2.7550	4.2570		1.8744	3.1225	2.5401	4.7206	4.7949	4.7949
H6	1.0938	2.1721	3.4488	4.7328	1.8744		2.4737	3.7975	4.7643	5.4064	5.4064
H7	2.1387	1.0998	2.1342	2.7593	3.1225	2.4737		3.1027	2.4272	3.5328	3.5328
H8	2.7097	2.1421	1.0991	2.2358	2.5401	3.7975	3.1027		3.1360	2.6104	2.6104
H9	4.0831	2.6917	2.1655	1.1038	4.7206	4.7643	2.4272	3.1360		1.7896	1.7896
H10	4.5040	3.2901	2.1675	1.1071	4.7949	5.4064	3.5328	2.6104	1.7896		1.7772
H11	4.5040	3.2901	2.1675	1.1071	4.7949	5.4064	3.5328	2.6104	1.7896	1.7772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.737	C1	C2	H7	117.776
C2	C1	H5	120.925	C2	C1	H6	121.337
C2	C3	C4	124.295	C2	C3	H8	118.252
C3	C2	H7	117.488	C3	C4	H9	111.267
C3	C4	H10	111.233	C3	C4	H11	111.233
C4	C3	H8	117.453	H5	C1	H6	117.738
H9	C4	H10	108.079	H9	C4	H11	108.079
H10	C4	H11	106.762

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

using model chemistry: CCD/cc-pVDZ

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/cc-pVDZ

States and conformations

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