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	hartrees
Energy at 0K	-156.096859
Energy at 298.15K	-156.103135
HF Energy	-155.519293
Nuclear repulsion energy	108.154170

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3278	3105	11.34
2	A'	3176	3008	23.35
3	A'	3175	3007	16.55
4	A'	3164	2998	4.95
5	A'	3141	2975	13.40
6	A'	3040	2880	33.44
7	A'	1528	1448	3.62
8	A'	1518	1438	3.36
9	A'	1478	1400	9.72
10	A'	1418	1344	1.37
11	A'	1340	1269	0.66
12	A'	1287	1219	2.19
13	A'	1189	1126	0.28
14	A'	1150	1089	0.21
15	A'	989	937	2.54
16	A'	890	843	3.62
17	A'	503	476	0.54
18	A'	285	270	0.15
19	A"	3102	2938	23.07
20	A"	1475	1397	4.80
21	A"	1027	973	0.66
22	A"	987	935	23.02
23	A"	758	718	38.91
24	A"	724	686	0.00
25	A"	539	511	3.94
26	A"	216	205	1.44
27	A"	140	133	0.66

Atom	x (Å)	y (Å)	z (Å)
C1	1.373	-1.424	0.000
C2	0.146	-0.753	0.000
C3	0.000	0.638	0.000
C4	-1.327	1.349	0.000
H5	2.319	-0.868	0.000
H6	1.424	-2.517	0.000
H7	-0.771	-1.361	0.000
H8	0.909	1.257	0.000
H9	-2.166	0.631	0.000
H10	-1.433	2.001	0.889
H11	-1.433	2.001	-0.889

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3985	2.4768	3.8702	1.0967	1.0946	2.1455	2.7202	4.0929	4.5159	4.5159
C2	1.3985		1.3986	2.5669	2.1760	2.1781	1.1002	2.1501	2.6951	3.2969	3.2969
C3	2.4768	1.3986		1.5057	2.7647	3.4611	2.1423	1.0999	2.1664	2.1685	2.1685
C4	3.8702	2.5669	1.5057		4.2669	4.7449	2.7663	2.2380	1.1044	1.1076	1.1076
H5	1.0967	2.1760	2.7647	4.2669		1.8762	3.1292	2.5498	4.7291	4.8060	4.8060
H6	1.0946	2.1781	3.4611	4.7449	1.8762		2.4811	3.8087	4.7752	5.4190	5.4190
H7	2.1455	1.1002	2.1423	2.7663	3.1292	2.4811		3.1107	2.4321	3.5400	3.5400
H8	2.7202	2.1501	1.0999	2.2380	2.5498	3.8087	3.1107		3.1385	2.6133	2.6133
H9	4.0929	2.6951	2.1664	1.1044	4.7291	4.7752	2.4321	3.1385		1.7902	1.7902
H10	4.5159	3.2969	2.1685	1.1076	4.8060	5.4190	3.5400	2.6133	1.7902		1.7778
H11	4.5159	3.2969	2.1685	1.1076	4.8060	5.4190	3.5400	2.6133	1.7902	1.7778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.625	C1	C2	H7	117.837
C2	C1	H5	120.919	C2	C1	H6	121.295
C2	C3	C4	124.178	C2	C3	H8	118.269
C3	C2	H7	117.538	C3	C4	H9	111.276
C3	C4	H10	111.250	C3	C4	H11	111.250
C4	C3	H8	117.553	H5	C1	H6	117.786
H9	C4	H10	108.060	H9	C4	H11	108.060
H10	C4	H11	106.754

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

using model chemistry: CCSD/cc-pVDZ

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: CCSD/cc-pVDZ

States and conformations

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