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	hartrees
Energy at 0K	-156.096058
Energy at 298.15K	-156.102288
HF Energy	-155.533815
Nuclear repulsion energy	108.648012

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3247	3109	15.55
2	A'	3151	3017	26.21
3	A'	3149	3015	21.12
4	A'	3138	3004	5.81
5	A'	3109	2977	16.10
6	A'	3018	2890	31.67
7	A'	1542	1476	5.84
8	A'	1529	1464	3.56
9	A'	1502	1438	12.87
10	A'	1450	1388	2.09
11	A'	1362	1304	0.04
12	A'	1297	1242	1.59
13	A'	1190	1140	0.27
14	A'	1155	1105	0.15
15	A'	1006	963	3.95
16	A'	892	854	3.16
17	A'	509	487	0.50
18	A'	290	277	0.13
19	A"	3070	2939	26.01
20	A"	1506	1442	7.71
21	A"	1043	999	0.38
22	A"	967	926	34.48
23	A"	735	704	52.10
24	A"	704	674	2.75
25	A"	533	511	6.75
26	A"	213	203	2.23
27	A"	126	121	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	1.369	-1.418	0.000
C2	0.147	-0.750	0.000
C3	0.000	0.635	0.000
C4	-1.324	1.344	0.000
H5	2.309	-0.872	0.000
H6	1.421	-2.503	0.000
H7	-0.763	-1.354	0.000
H8	0.901	1.252	0.000
H9	-2.157	0.632	0.000
H10	-1.431	1.991	0.882
H11	-1.431	1.991	-0.882

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3926	2.4679	3.8575	1.0881	1.0860	2.1329	2.7115	4.0782	4.4986	4.4986
C2	1.3926		1.3928	2.5588	2.1657	2.1671	1.0929	2.1395	2.6864	3.2831	3.2831
C3	2.4679	1.3928		1.5017	2.7575	3.4450	2.1310	1.0921	2.1568	2.1593	2.1593
C4	3.8575	2.5588	1.5017		4.2555	4.7258	2.7558	2.2267	1.0959	1.0991	1.0991
H5	1.0881	2.1657	2.7575	4.2555		1.8579	3.1104	2.5487	4.7125	4.7917	4.7917
H6	1.0860	2.1671	3.4450	4.7258	1.8579		2.4678	3.7915	4.7567	5.3949	5.3949
H7	2.1329	1.0929	2.1310	2.7558	3.1104	2.4678		3.0927	2.4261	3.5233	3.5233
H8	2.7115	2.1395	1.0921	2.2267	2.5487	3.7915	3.0927		3.1201	2.6000	2.6000
H9	4.0782	2.6864	2.1568	1.0959	4.7125	4.7567	2.4261	3.1201		1.7756	1.7756
H10	4.4986	3.2831	2.1593	1.0991	4.7917	5.3949	3.5233	2.6000	1.7756		1.7641
H11	4.4986	3.2831	2.1593	1.0991	4.7917	5.3949	3.5233	2.6000	1.7756	1.7641

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.756	C1	C2	H7	117.722
C2	C1	H5	121.141	C2	C1	H6	121.441
C2	C3	C4	124.220	C2	C3	H8	118.354
C3	C2	H7	117.522	C3	C4	H9	111.309
C3	C4	H10	111.314	C3	C4	H11	111.314
C4	C3	H8	117.426	H5	C1	H6	117.419
H9	C4	H10	107.982	H9	C4	H11	107.982
H10	C4	H11	106.742

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

using model chemistry: QCISD/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: QCISD/6-311G*

States and conformations

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