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	hartrees
Energy at 0K	-155.024848
Energy at 298.15K	-155.031116
HF Energy	-154.643511
Nuclear repulsion energy	108.053005

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3214	3089	14.58
2	A'	3123	3002	17.68
3	A'	3120	2999	18.49
4	A'	3102	2981	7.04
5	A'	3077	2957	13.62
6	A'	3004	2887	22.46
7	A'	1579	1517	6.24
8	A'	1550	1490	1.65
9	A'	1505	1446	4.87
10	A'	1473	1415	4.10
11	A'	1391	1337	0.51
12	A'	1300	1250	1.06
13	A'	1177	1131	0.34
14	A'	1127	1083	0.14
15	A'	1041	1001	4.61
16	A'	877	843	2.05
17	A'	515	495	0.37
18	A'	295	284	0.10
19	A"	3048	2929	23.77
20	A"	1560	1499	5.72
21	A"	1080	1038	1.40
22	A"	978	939	28.54
23	A"	761	731	53.24
24	A"	719	691	0.55
25	A"	535	514	4.76
26	A"	213	205	1.91
27	A"	129	124	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	1.389	-1.414	0.000
C2	0.158	-0.750	0.000
C3	0.000	0.639	0.000
C4	-1.351	1.339	0.000
H5	2.329	-0.860	0.000
H6	1.453	-2.500	0.000
H7	-0.751	-1.360	0.000
H8	0.890	1.274	0.000
H9	-2.168	0.602	0.000
H10	-1.465	1.980	0.889
H11	-1.465	1.980	-0.889

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3989	2.4792	3.8842	1.0906	1.0882	2.1412	2.7341	4.0882	4.5233	4.5233
C2	1.3989		1.3988	2.5771	2.1740	2.1772	1.0947	2.1531	2.6898	3.2988	3.2988
C3	2.4792	1.3988		1.5214	2.7702	3.4597	2.1362	1.0934	2.1678	2.1761	2.1761
C4	3.8842	2.5771	1.5214		4.2871	4.7543	2.7650	2.2422	1.1001	1.1021	1.1021
H5	1.0906	2.1740	2.7702	4.2871		1.8590	3.1205	2.5743	4.7282	4.8226	4.8226
H6	1.0882	2.1772	3.4597	4.7543	1.8590		2.4819	3.8163	4.7678	5.4208	5.4208
H7	2.1412	1.0947	2.1362	2.7650	3.1205	2.4819		3.1042	2.4197	3.5299	3.5299
H8	2.7341	2.1531	1.0934	2.2422	2.5743	3.8163	3.1042		3.1309	2.6149	2.6149
H9	4.0882	2.6898	2.1678	1.1001	4.7282	4.7678	2.4197	3.1309		1.7844	1.7844
H10	4.5233	3.2988	2.1761	1.1021	4.8226	5.4208	3.5299	2.6149	1.7844		1.7778
H11	4.5233	3.2988	2.1761	1.1021	4.8226	5.4208	3.5299	2.6149	1.7844	1.7778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.788	C1	C2	H7	117.827
C2	C1	H5	121.188	C2	C1	H6	121.686
C2	C3	C4	123.845	C2	C3	H8	119.018
C3	C2	H7	117.385	C3	C4	H9	110.548
C3	C4	H10	111.084	C3	C4	H11	111.084
C4	C3	H8	117.137	H5	C1	H6	117.126
H9	C4	H10	108.245	H9	C4	H11	108.245
H10	C4	H11	107.512

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

using model chemistry: QCISD/3-21G*

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/3-21G*

States and conformations

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