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	hartrees
Energy at 0K	-156.009372
Energy at 298.15K	-156.015759
HF Energy	-155.534340
Nuclear repulsion energy	109.319307

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3341	3104	14.23
2	A'	3246	3016	32.89
3	A'	3242	3012	10.00
4	A'	3230	3001	8.19
5	A'	3200	2973	16.99
6	A'	3107	2887	33.95
7	A'	1582	1470	9.62
8	A'	1568	1457	0.34
9	A'	1543	1434	14.20
10	A'	1491	1385	1.96
11	A'	1402	1303	0.00
12	A'	1336	1241	1.68
13	A'	1202	1117	0.11
14	A'	1171	1088	0.35
15	A'	1035	962	3.92
16	A'	913	849	3.23
17	A'	524	487	0.54
18	A'	299	277	0.15
19	A"	3161	2937	26.48
20	A"	1548	1438	8.19
21	A"	1079	1002	0.89
22	A"	1022	950	34.34
23	A"	788	732	59.13
24	A"	751	698	1.66
25	A"	562	522	6.84
26	A"	224	208	2.38
27	A"	138	128	0.50

Atom	x (Å)	y (Å)	z (Å)
C1	1.362	-1.409	0.000
C2	0.148	-0.745	0.000
C3	0.000	0.629	0.000
C4	-1.319	1.336	0.000
H5	2.296	-0.866	0.000
H6	1.414	-2.486	0.000
H7	-0.755	-1.347	0.000
H8	0.893	1.243	0.000
H9	-2.148	0.630	0.000
H10	-1.424	1.979	0.876
H11	-1.424	1.979	-0.876

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3833	2.4507	3.8365	1.0807	1.0788	2.1177	2.6928	4.0589	4.4724	4.4724
C2	1.3833		1.3817	2.5460	2.1516	2.1526	1.0854	2.1231	2.6763	3.2645	3.2645
C3	2.4507	1.3817		1.4965	2.7400	3.4208	2.1150	1.0843	2.1478	2.1489	2.1489
C4	3.8365	2.5460	1.4965		4.2331	4.6985	2.7415	2.2144	1.0886	1.0917	1.0917
H5	1.0807	2.1516	2.7400	4.2331		1.8450	3.0890	2.5331	4.6893	4.7646	4.7646
H6	1.0788	2.1526	3.4208	4.6985	1.8450		2.4498	3.7655	4.7326	5.3624	5.3624
H7	2.1177	1.0854	2.1150	2.7415	3.0890	2.4498		3.0701	2.4186	3.5035	3.5035
H8	2.6928	2.1231	1.0843	2.2144	2.5331	3.7655	3.0701		3.1024	2.5846	2.5846
H9	4.0589	2.6763	2.1478	1.0886	4.6893	4.7326	2.4186	3.1024		1.7633	1.7633
H10	4.4724	3.2645	2.1489	1.0917	4.7646	5.3624	3.5035	2.5846	1.7633		1.7525
H11	4.4724	3.2645	2.1489	1.0917	4.7646	5.3624	3.5035	2.5846	1.7633	1.7525

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.831	C1	C2	H7	117.639
C2	C1	H5	121.185	C2	C1	H6	121.434
C2	C3	C4	124.354	C2	C3	H8	118.354
C3	C2	H7	117.530	C3	C4	H9	111.395
C3	C4	H10	111.288	C3	C4	H11	111.288
C4	C3	H8	117.292	H5	C1	H6	117.381
H9	C4	H10	107.950	H9	C4	H11	107.950
H10	C4	H11	106.766

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

using model chemistry: CID/6-311G*

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: CID/6-311G*

States and conformations

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