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	hartrees
Energy at 0K	-156.117555
Energy at 298.15K	-156.124006
HF Energy	-155.525839
Nuclear repulsion energy	109.700071

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3341	3155	4.52
2	A'	3233	3054	15.19
3	A'	3230	3050	6.70
4	A'	3215	3036	4.48
5	A'	3198	3020	7.28
6	A'	3086	2915	21.63
7	A'	1550	1464	8.28
8	A'	1523	1439	0.89
9	A'	1496	1413	15.89
10	A'	1432	1353	1.65
11	A'	1367	1291	0.15
12	A'	1325	1251	2.35
13	A'	1180	1114	0.45
14	A'	1145	1081	0.49
15	A'	1006	950	4.75
16	A'	901	851	5.08
17	A'	514	486	0.75
18	A'	289	273	0.20
19	A"	3155	2980	11.52
20	A"	1507	1423	5.61
21	A"	1079	1019	17.30
22	A"	1044	986	2.74
23	A"	832	786	45.69
24	A"	789	745	0.49
25	A"	582	549	4.46
26	A"	235	222	1.39
27	A"	165	156	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	1.359	-1.397	0.000
C2	0.151	-0.740	0.000
C3	0.000	0.624	0.000
C4	-1.318	1.325	0.000
H5	2.289	-0.847	0.000
H6	1.415	-2.476	0.000
H7	-0.754	-1.342	0.000
H8	0.894	1.240	0.000
H9	-2.144	0.613	0.000
H10	-1.425	1.971	0.877
H11	-1.425	1.971	-0.877

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3753	2.4355	3.8175	1.0816	1.0796	2.1135	2.6778	4.0384	4.4566	4.4566
C2	1.3753		1.3720	2.5336	2.1415	2.1477	1.0868	2.1145	2.6636	3.2554	3.2554
C3	2.4355	1.3720		1.4925	2.7212	3.4074	2.1054	1.0855	2.1437	2.1478	2.1478
C4	3.8175	2.5336	1.4925		4.2104	4.6812	2.7256	2.2132	1.0905	1.0940	1.0940
H5	1.0816	2.1415	2.7212	4.2104		1.8485	3.0837	2.5101	4.6674	4.7439	4.7439
H6	1.0796	2.1477	3.4074	4.6812	1.8485		2.4481	3.7516	4.7125	5.3484	5.3484
H7	2.1135	1.0868	2.1054	2.7256	3.0837	2.4481		3.0628	2.3984	3.4914	3.4914
H8	2.6778	2.1145	1.0855	2.2132	2.5101	3.7516	3.0628		3.1016	2.5848	2.5848
H9	4.0384	2.6636	2.1437	1.0905	4.6674	4.7125	2.3984	3.1016		1.7684	1.7684
H10	4.4566	3.2554	2.1478	1.0940	4.7439	5.3484	3.4914	2.5848	1.7684		1.7534
H11	4.4566	3.2554	2.1478	1.0940	4.7439	5.3484	3.4914	2.5848	1.7684	1.7534

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.871	C1	C2	H7	117.802
C2	C1	H5	120.826	C2	C1	H6	121.589
C2	C3	C4	124.320	C2	C3	H8	118.253
C3	C2	H7	117.328	C3	C4	H9	111.235
C3	C4	H10	111.346	C3	C4	H11	111.346
C4	C3	H8	117.426	H5	C1	H6	117.585
H9	C4	H10	108.098	H9	C4	H11	108.098
H10	C4	H11	106.516

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

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

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