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	hartrees
Energy at 0K	-27.930652
Energy at 298.15K	-27.939249
Nuclear repulsion energy	72.342238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3074	2996	40.10
2	A	3070	2991	106.88
3	A	3066	2988	62.19
4	A	2979	2903	27.60
5	A	2876	2803	47.80
6	A	1530	1491	11.26
7	A	1523	1484	7.50
8	A	1465	1428	1.54
9	A	1427	1390	5.40
10	A	1324	1290	4.57
11	A	1208	1177	2.30
12	A	1100	1072	0.93
13	A	979	954	0.91
14	A	802	781	0.03
15	A	532	518	37.43
16	A	413	403	16.49
17	A	355	346	0.40
18	A	251	244	0.07
19	A	3194	3113	36.35
20	A	3063	2984	35.80
21	A	3061	2983	0.00
22	A	2974	2898	57.54
23	A	1513	1474	3.72
24	A	1511	1473	0.32
25	A	1415	1379	7.77
26	A	1332	1298	1.45
27	A	1182	1152	1.11
28	A	972	947	0.03
29	A	948	924	1.26
30	A	908	885	0.46
31	A	370	361	0.12
32	A	224	219	0.02
33	A	70	68	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.370	0.000
C2	1.508	0.202	0.000
H3	-0.230	1.457	0.000
H4	2.071	0.198	0.935
H5	2.071	0.198	-0.935
C6	-0.641	-0.230	-1.286
C7	-0.641	-0.230	1.286
H8	-0.476	-1.316	-1.330
H9	-1.725	-0.048	-1.305
H10	-0.206	0.216	-2.191
H11	-0.476	-1.316	1.330
H12	-1.725	-0.048	1.305
H13	-0.206	0.216	2.191

	C1	C2	H3	H4	H5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.5176	1.1105	2.2789	2.2789	1.5577	1.5577	2.2002	2.2030	2.2061	2.2002	2.2030	2.2061
C2	1.5176		2.1440	1.0913	1.0913	2.5420	2.5420	2.8306	3.4954	2.7817	2.8306	3.4954	2.7817
H3	1.1105	2.1440		2.7847	2.7847	2.1610	2.1610	3.0854	2.4903	2.5182	3.0854	2.4903	2.5182
H4	2.2789	1.0913	2.7847		1.8698	3.5319	2.7685	3.7301	4.4145	3.8672	2.9898	3.8219	2.6003
H5	2.2789	1.0913	2.7847	1.8698		2.7685	3.5319	2.9898	3.8219	2.6003	3.7301	4.4145	3.8672
C6	1.5577	2.5420	2.1610	3.5319	2.7685		2.5723	1.0991	1.0989	1.0990	2.8376	2.8145	3.5327
C7	1.5577	2.5420	2.1610	2.7685	3.5319	2.5723		2.8376	2.8145	3.5327	1.0991	1.0989	1.0990
H8	2.2002	2.8306	3.0854	3.7301	2.9898	1.0991	2.8376		1.7799	1.7780	2.6605	3.1800	3.8496
H9	2.2030	3.4954	2.4903	4.4145	3.8219	1.0989	2.8145	1.7799		1.7784	3.1800	2.6101	3.8210
H10	2.2061	2.7817	2.5182	3.8672	2.6003	1.0990	3.5327	1.7780	1.7784		3.8496	3.8210	4.3820
H11	2.2002	2.8306	3.0854	2.9898	3.7301	2.8376	1.0991	2.6605	3.1800	3.8496		1.7799	1.7780
H12	2.2030	3.4954	2.4903	3.8219	4.4145	2.8145	1.0989	3.1800	2.6101	3.8210	1.7799		1.7784
H13	2.2061	2.7817	2.5182	2.6003	3.8672	3.5327	1.0990	3.8496	3.8210	4.3820	1.7780	1.7784

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	120.867	C1	C2	H5	120.867
C1	C6	H8	110.629	C1	C6	H9	110.859
C1	C6	H10	111.096	C1	C7	H11	110.629
C1	C7	H12	110.859	C1	C7	H13	111.096
C2	C1	H3	108.337	C2	C1	C6	111.490
C2	C1	C7	111.490	H3	C1	C6	106.978
H3	C1	C7	106.978	H4	C2	H5	117.890
C6	C1	C7	111.311	H8	C6	H9	108.147
H8	C6	H10	107.969	H9	C6	H10	108.022
H11	C7	H12	108.147	H11	C7	H13	107.969
H12	C7	H13	108.022

All results from a given calculation for CH₂CH(CH₃)₂ (Isobutyl radical)

using model chemistry: B3LYP/CEP-121G

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	0.091
2	C	-0.304
3	H	0.130
4	H	0.121
5	H	0.121
6	C	-0.505
7	C	-0.505
8	H	0.143
9	H	0.139
10	H	0.144
11	H	0.143
12	H	0.139
13	H	0.144

	x	y	z	Total
	-0.222	0.204	0.000	0.302
CHELPG
AIM
ESP

	x	y	z
x	7.601	0.056	0.000
y	0.056	6.150	0.000
z	0.000	0.000	7.428

<r²>	83.547
(<r²>)^1/2	9.140

All results from a given calculation for CH2CH(CH3)2 (Isobutyl radical)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for CH₂CH(CH₃)₂ (Isobutyl radical)