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	hartrees
Energy at 0K	-154.645131
Energy at 298.15K	-154.651600
HF Energy	-154.645131
Nuclear repulsion energy	109.131982

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3398	3088	17.25
2	A'	3317	3014	36.79
3	A'	3309	3006	5.55
4	A'	3301	2999	6.13
5	A'	3252	2955	17.35
6	A'	3177	2886	27.76
7	A'	1670	1517	8.00
8	A'	1643	1493	1.13
9	A'	1611	1463	4.21
10	A'	1578	1434	5.64
11	A'	1477	1342	0.31
12	A'	1364	1239	1.13
13	A'	1258	1143	0.42
14	A'	1186	1077	0.33
15	A'	1106	1005	4.20
16	A'	922	838	2.06
17	A'	545	496	0.33
18	A'	315	286	0.10
19	A"	3214	2920	28.82
20	A"	1656	1504	7.45
21	A"	1149	1044	2.58
22	A"	1043	948	28.38
23	A"	834	757	70.33
24	A"	773	702	0.56
25	A"	565	513	5.20
26	A"	224	203	2.32
27	A"	129	117	0.48

Atom	x (Å)	y (Å)	z (Å)
C1	1.379	-1.401	0.000
C2	0.154	-0.746	0.000
C3	0.000	0.634	0.000
C4	-1.339	1.327	0.000
H5	2.303	-0.854	0.000
H6	1.439	-2.472	0.000
H7	-0.738	-1.348	0.000
H8	0.877	1.257	0.000
H9	-2.152	0.611	0.000
H10	-1.449	1.962	0.875
H11	-1.449	1.962	-0.875

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3892	2.4582	3.8514	1.0739	1.0723	2.1179	2.7052	4.0639	4.4805	4.4805
C2	1.3892		1.3881	2.5550	2.1517	2.1519	1.0765	2.1294	2.6754	3.2663	3.2663
C3	2.4582	1.3881		1.5079	2.7418	3.4229	2.1147	1.0761	2.1518	2.1516	2.1516
C4	3.8514	2.5550	1.5079		4.2453	4.7068	2.7422	2.2170	1.0838	1.0867	1.0867
H5	1.0739	2.1517	2.7418	4.2453		1.8340	3.0811	2.5475	4.6895	4.7721	4.7721
H6	1.0723	2.1519	3.4229	4.7068	1.8340		2.4504	3.7710	4.7327	5.3635	5.3635
H7	2.1179	1.0765	2.1147	2.7422	3.0811	2.4504		3.0652	2.4156	3.4970	3.4970
H8	2.7052	2.1294	1.0761	2.2170	2.5475	3.7710	3.0652		3.0970	2.5831	2.5831
H9	4.0639	2.6754	2.1518	1.0838	4.6895	4.7327	2.4156	3.0970		1.7569	1.7569
H10	4.4805	3.2663	2.1516	1.0867	4.7721	5.3635	3.4970	2.5831	1.7569		1.7505
H11	4.4805	3.2663	2.1516	1.0867	4.7721	5.3635	3.4970	2.5831	1.7569	1.7505

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.528	C1	C2	H7	117.835
C2	C1	H5	121.214	C2	C1	H6	121.373
C2	C3	C4	123.776	C2	C3	H8	119.020
C3	C2	H7	117.636	C3	C4	H9	111.201
C3	C4	H10	111.007	C3	C4	H11	111.007
C4	C3	H8	117.204	H5	C1	H6	117.413
H9	C4	H10	108.084	H9	C4	H11	108.084
H10	C4	H11	107.301

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

using model chemistry: ROHF/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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Number	Element	Mulliken
1	C	-0.393
2	C	-0.267
3	C	-0.200
4	C	-0.629
5	H	0.206
6	H	0.210
7	H	0.222
8	H	0.213
9	H	0.210
10	H	0.215
11	H	0.215

	x	y	z	Total
	-0.174	0.193	0.000	0.259
CHELPG
AIM
ESP

<r²>	103.966
(<r²>)^1/2	10.196

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

using model chemistry: ROHF/3-21G*

States and conformations

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