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	hartrees
Energy at 0K	-155.564344
Energy at 298.15K	-155.570764
HF Energy	-155.564344
Nuclear repulsion energy	109.354444

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3373	3051	16.04
2	A'	3283	2970	44.12
3	A'	3282	2968	5.03
4	A'	3271	2959	4.65
5	A'	3219	2912	24.44
6	A'	3141	2841	42.94
7	A'	1625	1470	1.18
8	A'	1618	1464	6.38
9	A'	1588	1437	8.01
10	A'	1536	1390	1.16
11	A'	1441	1304	0.89
12	A'	1341	1213	1.41
13	A'	1236	1118	0.09
14	A'	1190	1076	0.13
15	A'	1062	961	1.48
16	A'	920	832	2.82
17	A'	528	478	0.44
18	A'	304	275	0.15
19	A"	3177	2874	33.43
20	A"	1594	1442	5.17
21	A"	1110	1004	0.02
22	A"	1022	925	33.15
23	A"	797	721	50.88
24	A"	755	683	0.05
25	A"	557	504	6.29
26	A"	222	200	1.86
27	A"	139	126	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	1.363	-1.413	0.000
C2	0.147	-0.747	0.000
C3	0.000	0.631	0.000
C4	-1.319	1.340	0.000
H5	2.292	-0.875	0.000
H6	1.410	-2.484	0.000
H7	-0.749	-1.345	0.000
H8	0.887	1.241	0.000
H9	-2.145	0.640	0.000
H10	-1.421	1.978	0.872
H11	-1.421	1.978	-0.872

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3868	2.4568	3.8432	1.0738	1.0721	2.1134	2.6958	4.0641	4.4734	4.4734
C2	1.3868		1.3858	2.5500	2.1494	2.1478	1.0772	2.1211	2.6782	3.2627	3.2627
C3	2.4568	1.3858		1.4972	2.7425	3.4192	2.1132	1.0766	2.1446	2.1436	2.1436
C4	3.8432	2.5500	1.4972		4.2360	4.6976	2.7446	2.2085	1.0827	1.0859	1.0859
H5	1.0738	2.1494	2.7425	4.2360		1.8354	3.0776	2.5392	4.6882	4.7631	4.7631
H6	1.0721	2.1478	3.4192	4.6976	1.8354		2.4411	3.7610	4.7319	5.3559	5.3559
H7	2.1134	1.0772	2.1132	2.7446	3.0776	2.4411		3.0600	2.4260	3.5009	3.5009
H8	2.6958	2.1211	1.0766	2.2085	2.5392	3.7610	3.0600		3.0910	2.5755	2.5755
H9	4.0641	2.6782	2.1446	1.0827	4.6882	4.7319	2.4260	3.0910		1.7543	1.7543
H10	4.4734	3.2627	2.1436	1.0859	4.7631	5.3559	3.5009	2.5755	1.7543		1.7450
H11	4.4734	3.2627	2.1436	1.0859	4.7631	5.3559	3.5009	2.5755	1.7543	1.7450

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.775	C1	C2	H7	117.579
C2	C1	H5	121.217	C2	C1	H6	121.200
C2	C3	C4	124.335	C2	C3	H8	118.407
C3	C2	H7	117.646	C3	C4	H9	111.445
C3	C4	H10	111.164	C3	C4	H11	111.164
C4	C3	H8	117.258	H5	C1	H6	117.583
H9	C4	H10	107.978	H9	C4	H11	107.978
H10	C4	H11	106.919

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

using model chemistry: HF/daug-cc-pVTZ

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	-2.287
2	C	-0.085
3	C	0.216
4	C	-1.049
5	H	0.557
6	H	0.344
7	H	0.550
8	H	0.703
9	H	0.446
10	H	0.302
11	H	0.302

	x	y	z	Total
	-0.231	0.290	0.000	0.371
CHELPG
AIM
ESP

	x	y	z
x	7.855	-1.634	0.000
y	-1.634	8.592	0.000
z	0.000	0.000	5.575

<r²>	103.748
(<r²>)^1/2	10.186

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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