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	hartrees
Energy at 0K	-156.097955
Energy at 298.15K	-156.104223
HF Energy	-155.519260
Nuclear repulsion energy	108.119681

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3277	3144	11.52
2	A'	3174	3045	22.04
3	A'	3173	3044	18.59
4	A'	3163	3035	4.83
5	A'	3138	3011	13.63
6	A'	3038	2915	33.78
7	A'	1530	1468	2.98
8	A'	1517	1455	3.85
9	A'	1477	1417	9.43
10	A'	1418	1360	1.35
11	A'	1339	1284	0.74
12	A'	1285	1233	2.14
13	A'	1193	1144	0.35
14	A'	1149	1103	0.22
15	A'	988	948	2.53
16	A'	889	853	3.61
17	A'	502	482	0.54
18	A'	285	273	0.15
19	A"	3100	2974	23.37
20	A"	1474	1415	4.74
21	A"	1026	985	0.62
22	A"	985	945	23.09
23	A"	754	724	38.60
24	A"	722	692	0.00
25	A"	538	516	3.99
26	A"	216	207	1.43
27	A"	140	134	0.66

Atom	x (Å)	y (Å)	z (Å)
C1	1.373	-1.425	0.000
C2	0.146	-0.754	0.000
C3	0.000	0.638	0.000
C4	-1.327	1.350	0.000
H5	2.319	-0.869	0.000
H6	1.424	-2.518	0.000
H7	-0.772	-1.361	0.000
H8	0.909	1.257	0.000
H9	-2.167	0.632	0.000
H10	-1.433	2.002	0.889
H11	-1.433	2.002	-0.889

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3992	2.4783	3.8717	1.0969	1.0947	2.1462	2.7216	4.0942	4.5175	4.5175
C2	1.3992		1.3994	2.5676	2.1767	2.1788	1.1003	2.1508	2.6957	3.2978	3.2978
C3	2.4783	1.3994		1.5058	2.7661	3.4626	2.1430	1.1000	2.1667	2.1688	2.1688
C4	3.8717	2.5676	1.5058		4.2684	4.7463	2.7670	2.2384	1.1045	1.1077	1.1077
H5	1.0969	2.1767	2.7661	4.2684		1.8765	3.1299	2.5512	4.7304	4.8076	4.8076
H6	1.0947	2.1788	3.4626	4.7463	1.8765		2.4818	3.8101	4.7764	5.4205	5.4205
H7	2.1462	1.1003	2.1430	2.7670	3.1299	2.4818		3.1114	2.4326	3.5407	3.5407
H8	2.7216	2.1508	1.1000	2.2384	2.5512	3.8101	3.1114		3.1389	2.6138	2.6138
H9	4.0942	2.6957	2.1667	1.1045	4.7304	4.7764	2.4326	3.1389		1.7904	1.7904
H10	4.5175	3.2978	2.1688	1.1077	4.8076	5.4205	3.5407	2.6138	1.7904		1.7780
H11	4.5175	3.2978	2.1688	1.1077	4.8076	5.4205	3.5407	2.6138	1.7904	1.7780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.637	C1	C2	H7	117.831
C2	C1	H5	120.912	C2	C1	H6	121.289
C2	C3	C4	124.173	C2	C3	H8	118.258
C3	C2	H7	117.532	C3	C4	H9	111.276
C3	C4	H10	111.251	C3	C4	H11	111.251
C4	C3	H8	117.569	H5	C1	H6	117.798
H9	C4	H10	108.058	H9	C4	H11	108.058
H10	C4	H11	106.755

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

using model chemistry: QCISD/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: QCISD/cc-pVDZ

States and conformations

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