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	hartrees
Energy at 0K	-156.040258
Energy at 298.15K	-156.046524
HF Energy	-155.505972
Nuclear repulsion energy	108.738343

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3275	3118	14.89
2	A'	3181	3030	10.90
3	A'	3172	3021	31.41
4	A'	3159	3009	8.75
5	A'	3134	2985	15.13
6	A'	3044	2898	29.87
7	A'	1559	1485	5.06
8	A'	1548	1474	1.62
9	A'	1521	1449	10.00
10	A'	1467	1397	1.53
11	A'	1376	1311	0.23
12	A'	1314	1251	1.52
13	A'	1212	1154	0.30
14	A'	1167	1112	0.03
15	A'	1016	967	3.56
16	A'	904	860	2.96
17	A'	511	487	0.53
18	A'	291	277	0.13
19	A"	3097	2950	26.01
20	A"	1526	1454	5.41
21	A"	1057	1007	0.37
22	A"	984	937	25.73
23	A"	750	714	48.14
24	A"	722	687	0.51
25	A"	541	515	4.51
26	A"	217	206	1.53
27	A"	134	127	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	1.367	-1.416	0.000
C2	0.146	-0.750	0.000
C3	0.000	0.634	0.000
C4	-1.322	1.343	0.000
H5	2.307	-0.869	0.000
H6	1.422	-2.501	0.000
H7	-0.764	-1.354	0.000
H8	0.900	1.252	0.000
H9	-2.154	0.629	0.000
H10	-1.430	1.990	0.883
H11	-1.430	1.990	-0.883

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3907	2.4641	3.8522	1.0883	1.0864	2.1320	2.7087	4.0714	4.4945	4.4945
C2	1.3907		1.3912	2.5559	2.1644	2.1672	1.0929	2.1388	2.6814	3.2812	3.2812
C3	2.4641	1.3912		1.4997	2.7538	3.4428	2.1296	1.0920	2.1539	2.1590	2.1590
C4	3.8522	2.5559	1.4997		4.2500	4.7229	2.7535	2.2238	1.0968	1.0998	1.0998
H5	1.0883	2.1644	2.7538	4.2500		1.8567	3.1098	2.5453	4.7060	4.7873	4.7873
H6	1.0864	2.1672	3.4428	4.7229	1.8567		2.4696	3.7893	4.7524	5.3928	5.3928
H7	2.1320	1.0929	2.1296	2.7535	3.1098	2.4696		3.0920	2.4207	3.5214	3.5214
H8	2.7087	2.1388	1.0920	2.2238	2.5453	3.7893	3.0920		3.1173	2.5987	2.5987
H9	4.0714	2.6814	2.1539	1.0968	4.7060	4.7524	2.4207	3.1173		1.7767	1.7767
H10	4.4945	3.2812	2.1590	1.0998	4.7873	5.3928	3.5214	2.5987	1.7767		1.7658
H11	4.4945	3.2812	2.1590	1.0998	4.7873	5.3928	3.5214	2.5987	1.7767	1.7658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.688	C1	C2	H7	117.786
C2	C1	H5	121.160	C2	C1	H6	121.588
C2	C3	C4	124.242	C2	C3	H8	118.424
C3	C2	H7	117.526	C3	C4	H9	111.159
C3	C4	H10	111.386	C3	C4	H11	111.386
C4	C3	H8	117.334	H5	C1	H6	117.252
H9	C4	H10	107.964	H9	C4	H11	107.964
H10	C4	H11	106.786

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

using model chemistry: QCISD/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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All results from a given calculation for CH3CHCHCH2 (methylallyl radical)

using model chemistry: QCISD/6-31G*

States and conformations

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