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	hartrees
Energy at 0K	-156.520743
Energy at 298.15K	-156.527033
HF Energy	-156.520743
Nuclear repulsion energy	109.001556

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3272	3130	14.12
2	A'	3177	3040	14.09
3	A'	3168	3031	31.50
4	A'	3149	3013	10.01
5	A'	3129	2993	13.69
6	A'	3026	2895	34.62
7	A'	1549	1482	3.22
8	A'	1532	1466	5.38
9	A'	1497	1432	14.10
10	A'	1433	1371	1.21
11	A'	1353	1294	0.80
12	A'	1296	1240	1.83
13	A'	1225	1172	0.50
14	A'	1155	1105	0.06
15	A'	998	955	5.89
16	A'	893	855	5.04
17	A'	505	483	0.69
18	A'	285	273	0.13
19	A"	3073	2940	23.65
20	A"	1499	1434	6.79
21	A"	1033	988	3.00
22	A"	996	952	19.71
23	A"	778	744	52.11
24	A"	734	703	0.64
25	A"	545	521	5.03
26	A"	219	209	1.48
27	A"	152	145	0.87

Atom	x (Å)	y (Å)	z (Å)
C1	1.356	-1.422	0.000
C2	0.147	-0.747	0.000
C3	0.000	0.633	0.000
C4	-1.311	1.345	0.000
H5	2.301	-0.884	0.000
H6	1.401	-2.506	0.000
H7	-0.767	-1.345	0.000
H8	0.901	1.247	0.000
H9	-2.152	0.643	0.000
H10	-1.416	1.997	0.880
H11	-1.416	1.997	-0.880

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3848	2.4618	3.8435	1.0871	1.0852	2.1239	2.7076	4.0707	4.4888	4.4888
C2	1.3848		1.3875	2.5503	2.1583	2.1604	1.0919	2.1319	2.6865	3.2783	3.2783
C3	2.4618	1.3875		1.4924	2.7558	3.4373	2.1214	1.0905	2.1519	2.1544	2.1544
C4	3.8435	2.5503	1.4924		4.2447	4.7106	2.7454	2.2143	1.0954	1.0997	1.0997
H5	1.0871	2.1583	2.7558	4.2447		1.8550	3.1018	2.5498	4.7074	4.7845	4.7845
H6	1.0852	2.1604	3.4373	4.7106	1.8550		2.4586	3.7864	4.7477	5.3842	5.3842
H7	2.1239	1.0919	2.1214	2.7454	3.1018	2.4586		3.0824	2.4236	3.5168	3.5168
H8	2.7076	2.1319	1.0905	2.2143	2.5498	3.7864	3.0824		3.1120	2.5896	2.5896
H9	4.0707	2.6865	2.1519	1.0954	4.7074	4.7477	2.4236	3.1120		1.7742	1.7742
H10	4.4888	3.2783	2.1544	1.0997	4.7845	5.3842	3.5168	2.5896	1.7742		1.7593
H11	4.4888	3.2783	2.1544	1.0997	4.7845	5.3842	3.5168	2.5896	1.7742	1.7593

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.245	C1	C2	H7	117.601
C2	C1	H5	121.178	C2	C1	H6	121.535
C2	C3	C4	124.605	C2	C3	H8	118.216
C3	C2	H7	117.154	C3	C4	H9	111.601
C3	C4	H10	111.530	C3	C4	H11	111.530
C4	C3	H8	117.179	H5	C1	H6	117.287
H9	C4	H10	107.846	H9	C4	H11	107.846
H10	C4	H11	106.234

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

using model chemistry: B3PW91/6-31G*

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	-0.391
2	C	-0.098
3	C	-0.123
4	C	-0.560
5	H	0.163
6	H	0.165
7	H	0.150
8	H	0.153
9	H	0.177
10	H	0.182
11	H	0.182

	x	y	z	Total
	-0.305	0.358	0.000	0.470
CHELPG
AIM
ESP

	x	y	z
x	7.503	-2.113	0.000
y	-2.113	8.644	0.000
z	0.000	0.000	3.353

<r²>	103.586
(<r²>)^1/2	10.178

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

using model chemistry: B3PW91/6-31G*

States and conformations

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