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	hartrees
Energy at 0K	-156.593050
Energy at 298.15K	-156.599377
HF Energy	-156.593050
Nuclear repulsion energy	109.490245

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3268	3118	9.61
2	A'	3170	3024	25.09
3	A'	3166	3020	13.89
4	A'	3148	3003	6.00
5	A'	3129	2985	12.37
6	A'	3029	2890	29.47
7	A'	1535	1465	2.90
8	A'	1516	1446	7.86
9	A'	1479	1411	16.85
10	A'	1414	1349	2.24
11	A'	1347	1285	0.40
12	A'	1292	1233	2.05
13	A'	1215	1159	0.61
14	A'	1151	1098	0.52
15	A'	996	950	5.79
16	A'	890	849	5.77
17	A'	509	485	0.65
18	A'	287	274	0.18
19	A"	3075	2934	17.83
20	A"	1477	1409	8.64
21	A"	1030	983	2.77
22	A"	993	947	26.63
23	A"	796	760	58.44
24	A"	742	708	0.14
25	A"	546	521	7.02
26	A"	219	208	2.08
27	A"	144	138	1.04

Atom	x (Å)	y (Å)	z (Å)
C1	1.352	-1.413	0.000
C2	0.147	-0.743	0.000
C3	0.000	0.630	0.000
C4	-1.308	1.336	0.000
H5	2.292	-0.875	0.000
H6	1.395	-2.493	0.000
H7	-0.762	-1.340	0.000
H8	0.897	1.243	0.000
H9	-2.142	0.633	0.000
H10	-1.413	1.984	0.876
H11	-1.413	1.984	-0.876

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3786	2.4502	3.8254	1.0832	1.0812	2.1152	2.6952	4.0487	4.4667	4.4667
C2	1.3786		1.3808	2.5375	2.1485	2.1500	1.0881	2.1229	2.6706	3.2612	3.2612
C3	2.4502	1.3808		1.4864	2.7418	3.4212	2.1126	1.0867	2.1421	2.1439	2.1439
C4	3.8254	2.5375	1.4864		4.2246	4.6874	2.7310	2.2074	1.0908	1.0950	1.0950
H5	1.0832	2.1485	2.7418	4.2246		1.8506	3.0891	2.5360	4.6830	4.7606	4.7606
H6	1.0812	2.1500	3.4212	4.6874	1.8506		2.4461	3.7699	4.7205	5.3571	5.3571
H7	2.1152	1.0881	2.1126	2.7310	3.0891	2.4461		3.0704	2.4073	3.4985	3.4985
H8	2.6952	2.1229	1.0867	2.2074	2.5360	3.7699	3.0704		3.1001	2.5793	2.5793
H9	4.0487	2.6706	2.1421	1.0908	4.6830	4.7205	2.4073	3.1001		1.7681	1.7681
H10	4.4667	3.2612	2.1439	1.0950	4.7606	5.3571	3.4985	2.5793	1.7681		1.7528
H11	4.4667	3.2612	2.1439	1.0950	4.7606	5.3571	3.4985	2.5793	1.7681	1.7528

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.230	C1	C2	H7	117.593
C2	C1	H5	121.087	C2	C1	H6	121.392
C2	C3	C4	124.461	C2	C3	H8	118.220
C3	C2	H7	117.177	C3	C4	H9	111.514
C3	C4	H10	111.403	C3	C4	H11	111.403
C4	C3	H8	117.319	H5	C1	H6	117.521
H9	C4	H10	107.976	H9	C4	H11	107.976
H10	C4	H11	106.338

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

using model chemistry: mPW1PW91/TZVP

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	-0.284
2	C	-0.104
3	C	-0.085
4	C	-0.388
5	H	0.116
6	H	0.118
7	H	0.116
8	H	0.126
9	H	0.129
10	H	0.128
11	H	0.128

	x	y	z	Total
	-0.358	0.421	0.000	0.553
CHELPG
AIM
ESP

	x	y	z
x	8.163	-2.285	0.000
y	-2.285	9.316	0.000
z	0.000	0.000	4.873

<r²>	103.121
(<r²>)^1/2	10.155

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

using model chemistry: mPW1PW91/TZVP

States and conformations

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