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	hartrees
Energy at 0K	-155.518624
Energy at 298.15K	-155.525033
HF Energy	-155.518624
Nuclear repulsion energy	109.083211

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3401	2907	21.04
2	A'	3309	2828	45.51
3	A'	3308	2827	11.98
4	A'	3297	2818	7.42
5	A'	3249	2777	26.20
6	A'	3164	2704	42.73
7	A'	1640	1401	1.21
8	A'	1631	1394	5.10
9	A'	1600	1368	5.39
10	A'	1550	1324	1.30
11	A'	1446	1236	0.80
12	A'	1347	1151	1.30
13	A'	1252	1070	0.24
14	A'	1200	1026	0.15
15	A'	1066	911	1.63
16	A'	928	793	2.11
17	A'	530	453	0.44
18	A'	306	261	0.12
19	A"	3211	2744	41.78
20	A"	1607	1373	4.29
21	A"	1112	950	0.12
22	A"	1021	873	25.17
23	A"	785	671	48.37
24	A"	749	640	0.00
25	A"	556	475	4.09
26	A"	221	189	1.43
27	A"	137	117	0.41

Atom	x (Å)	y (Å)	z (Å)
C1	1.367	-1.416	0.000
C2	0.146	-0.750	0.000
C3	0.000	0.633	0.000
C4	-1.322	1.343	0.000
H5	2.298	-0.876	0.000
H6	1.416	-2.489	0.000
H7	-0.752	-1.349	0.000
H8	0.889	1.245	0.000
H9	-2.149	0.642	0.000
H10	-1.426	1.982	0.874
H11	-1.426	1.982	-0.874

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3906	2.4633	3.8522	1.0761	1.0744	2.1196	2.7033	4.0739	4.4846	4.4846
C2	1.3906		1.3905	2.5560	2.1549	2.1541	1.0796	2.1280	2.6842	3.2708	3.2708
C3	2.4633	1.3905		1.5001	2.7490	3.4289	2.1196	1.0790	2.1493	2.1486	2.1486
C4	3.8522	2.5560	1.5001		4.2453	4.7099	2.7512	2.2128	1.0849	1.0879	1.0879
H5	1.0761	2.1549	2.7490	4.2453		1.8382	3.0857	2.5459	4.6987	4.7747	4.7747
H6	1.0744	2.1541	3.4289	4.7099	1.8382		2.4500	3.7711	4.7452	5.3701	5.3701
H7	2.1196	1.0796	2.1196	2.7512	3.0857	2.4500		3.0687	2.4318	3.5090	3.5090
H8	2.7033	2.1280	1.0790	2.2128	2.5459	3.7711	3.0687		3.0976	2.5818	2.5818
H9	4.0739	2.6842	2.1493	1.0849	4.6987	4.7452	2.4318	3.0976		1.7565	1.7565
H10	4.4846	3.2708	2.1486	1.0879	4.7747	5.3701	3.5090	2.5818	1.7565		1.7479
H11	4.4846	3.2708	2.1486	1.0879	4.7747	5.3701	3.5090	2.5818	1.7565	1.7479

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.687	C1	C2	H7	117.652
C2	C1	H5	121.236	C2	C1	H6	121.291
C2	C3	C4	124.281	C2	C3	H8	118.476
C3	C2	H7	117.661	C3	C4	H9	111.483
C3	C4	H10	111.248	C3	C4	H11	111.248
C4	C3	H8	117.243	H5	C1	H6	117.473
H9	C4	H10	107.876	H9	C4	H11	107.876
H10	C4	H11	106.906

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

using model chemistry: ROHF/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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Number	Element	Mulliken
1	C	-0.275
2	C	-0.109
3	C	-0.123
4	C	-0.358
5	H	0.123
6	H	0.127
7	H	0.126
8	H	0.123
9	H	0.119
10	H	0.123
11	H	0.123

	x	y	z	Total
	-0.175	0.199	0.000	0.265
CHELPG
AIM
ESP

<r²>	103.950
(<r²>)^1/2	10.196

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

using model chemistry: ROHF/6-31G**

States and conformations

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