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	hartrees
Energy at 0K	-155.525110
Energy at 298.15K	-155.531535
HF Energy	-155.525110
Nuclear repulsion energy	108.814440

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3389	3389	16.73
2	A'	3299	3299	42.24
3	A'	3294	3294	4.90
4	A'	3285	3285	8.36
5	A'	3236	3236	25.57
6	A'	3148	3148	44.24
7	A'	1619	1619	1.13
8	A'	1602	1602	6.51
9	A'	1573	1573	7.62
10	A'	1517	1517	1.15
11	A'	1428	1428	0.76
12	A'	1335	1335	1.63
13	A'	1243	1243	0.17
14	A'	1193	1193	0.15
15	A'	1051	1051	1.46
16	A'	920	920	2.83
17	A'	527	527	0.45
18	A'	304	304	0.15
19	A"	3196	3196	34.60
20	A"	1570	1570	5.26
21	A"	1094	1094	0.02
22	A"	1008	1008	33.83
23	A"	790	790	50.58
24	A"	742	742	0.23
25	A"	551	551	6.19
26	A"	222	222	1.85
27	A"	141	141	0.62

Atom	x (Å)	y (Å)	z (Å)
C1	1.367	-1.421	0.000
C2	0.145	-0.751	0.000
C3	0.000	0.635	0.000
C4	-1.321	1.348	0.000
H5	2.303	-0.880	0.000
H6	1.412	-2.500	0.000
H7	-0.758	-1.352	0.000
H8	0.895	1.247	0.000
H9	-2.152	0.643	0.000
H10	-1.421	1.990	0.879
H11	-1.421	1.990	-0.879

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3941	2.4691	3.8589	1.0814	1.0798	2.1261	2.7096	4.0801	4.4924	4.4924
C2	1.3941		1.3931	2.5594	2.1621	2.1606	1.0847	2.1338	2.6868	3.2763	3.2763
C3	2.4691	1.3931		1.5009	2.7565	3.4386	2.1265	1.0843	2.1524	2.1513	2.1513
C4	3.8589	2.5594	1.5009		4.2537	4.7198	2.7575	2.2182	1.0899	1.0930	1.0930
H5	1.0814	2.1621	2.7565	4.2537		1.8489	3.0972	2.5506	4.7085	4.7831	4.7831
H6	1.0798	2.1606	3.4386	4.7198	1.8489		2.4556	3.7826	4.7527	5.3816	5.3816
H7	2.1261	1.0847	2.1265	2.7575	3.0972	2.4556		3.0800	2.4338	3.5182	3.5182
H8	2.7096	2.1338	1.0843	2.2182	2.5506	3.7826	3.0800		3.1067	2.5866	2.5866
H9	4.0801	2.6868	2.1524	1.0899	4.7085	4.7527	2.4338	3.1067		1.7663	1.7663
H10	4.4924	3.2763	2.1513	1.0930	4.7831	5.3816	3.5182	2.5866	1.7663		1.7577
H11	4.4924	3.2763	2.1513	1.0930	4.7831	5.3816	3.5182	2.5866	1.7663	1.7577

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.718	C1	C2	H7	117.583
C2	C1	H5	121.197	C2	C1	H6	121.174
C2	C3	C4	124.312	C2	C3	H8	118.402
C3	C2	H7	117.699	C3	C4	H9	111.374
C3	C4	H10	111.095	C3	C4	H11	111.095
C4	C3	H8	117.286	H5	C1	H6	117.629
H9	C4	H10	108.028	H9	C4	H11	108.028
H10	C4	H11	107.043

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

using model chemistry: ROHF/aug-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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Number	Element	Mulliken
1	C	0.501
2	C	0.761
3	C	0.119
4	C	0.234
5	H	-0.306
6	H	-0.301
7	H	-0.513
8	H	-0.456
9	H	-0.134
10	H	0.048
11	H	0.048

	x	y	z	Total
	-0.233	0.285	0.000	0.368
CHELPG
AIM
ESP

<r²>	104.609
(<r²>)^1/2	10.228

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

using model chemistry: ROHF/aug-cc-pVDZ

States and conformations

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