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	hartrees
Energy at 0K	-156.578059
Energy at 298.15K	-156.584379
HF Energy	-156.578059
Nuclear repulsion energy	109.465399

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3245	3121	10.39
2	A'	3148	3027	18.14
3	A'	3143	3022	21.25
4	A'	3123	3003	6.28
5	A'	3104	2985	12.22
6	A'	3005	2890	30.79
7	A'	1529	1470	2.68
8	A'	1506	1448	7.30
9	A'	1468	1412	16.62
10	A'	1402	1348	1.70
11	A'	1339	1288	0.80
12	A'	1285	1235	2.27
13	A'	1210	1163	0.54
14	A'	1145	1101	0.66
15	A'	988	950	5.16
16	A'	884	850	6.28
17	A'	504	485	0.71
18	A'	283	272	0.19
19	A"	3046	2929	18.25
20	A"	1464	1408	6.60
21	A"	1023	984	3.70
22	A"	991	953	22.84
23	A"	796	765	49.75
24	A"	741	713	0.09
25	A"	544	523	5.66
26	A"	217	209	1.71
27	A"	149	143	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	1.350	-1.416	0.000
C2	0.147	-0.743	0.000
C3	0.000	0.630	0.000
C4	-1.306	1.338	0.000
H5	2.292	-0.879	0.000
H6	1.391	-2.496	0.000
H7	-0.763	-1.339	0.000
H8	0.898	1.242	0.000
H9	-2.144	0.638	0.000
H10	-1.410	1.989	0.876
H11	-1.410	1.989	-0.876

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3783	2.4515	3.8265	1.0835	1.0812	2.1151	2.6961	4.0531	4.4695	4.4695
C2	1.3783		1.3813	2.5386	2.1487	2.1498	1.0885	2.1226	2.6753	3.2641	3.2641
C3	2.4515	1.3813		1.4858	2.7443	3.4223	2.1124	1.0870	2.1438	2.1448	2.1448
C4	3.8265	2.5386	1.4858		4.2266	4.6883	2.7318	2.2070	1.0911	1.0957	1.0957
H5	1.0835	2.1487	2.7443	4.2266		1.8505	3.0895	2.5382	4.6879	4.7640	4.7640
H6	1.0812	2.1498	3.4223	4.6883	1.8505		2.4459	3.7708	4.7248	5.3600	5.3600
H7	2.1151	1.0885	2.1124	2.7318	3.0895	2.4459		3.0701	2.4117	3.5014	3.5014
H8	2.6961	2.1226	1.0870	2.2070	2.5382	3.7708	3.0701		3.1015	2.5794	2.5794
H9	4.0531	2.6753	2.1438	1.0911	4.6879	4.7248	2.4117	3.1015		1.7686	1.7686
H10	4.4695	3.2641	2.1448	1.0957	4.7640	5.3600	3.5014	2.5794	1.7686		1.7511
H11	4.4695	3.2641	2.1448	1.0957	4.7640	5.3600	3.5014	2.5794	1.7686	1.7511

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.337	C1	C2	H7	117.575
C2	C1	H5	121.112	C2	C1	H6	121.404
C2	C3	C4	124.562	C2	C3	H8	118.133
C3	C2	H7	117.089	C3	C4	H9	111.675
C3	C4	H10	111.466	C3	C4	H11	111.466
C4	C3	H8	117.305	H5	C1	H6	117.484
H9	C4	H10	107.949	H9	C4	H11	107.949
H10	C4	H11	106.079

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

using model chemistry: B3PW91/cc-pVTZ

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	-0.265
2	C	-0.077
3	C	-0.112
4	C	-0.244
5	H	0.103
6	H	0.109
7	H	0.107
8	H	0.101
9	H	0.089
10	H	0.095
11	H	0.095

	x	y	z	Total
	-0.356	0.424	0.000	0.554
CHELPG
AIM
ESP

	x	y	z
x	8.451	-2.341	0.000
y	-2.341	9.520	0.000
z	0.000	0.000	4.753

<r²>	103.142
(<r²>)^1/2	10.156

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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