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	hartrees
Energy at 0K	-27.971571
Energy at 298.15K	-27.980082
Nuclear repulsion energy	72.588272

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3105	3010	28.41
2	A	3080	2986	96.03
3	A	3077	2983	64.64
4	A	3010	2917	24.53
5	A	2901	2812	44.46
6	A	1521	1474	9.19
7	A	1512	1466	5.43
8	A	1469	1424	1.22
9	A	1418	1374	2.89
10	A	1316	1276	5.03
11	A	1194	1158	1.33
12	A	1082	1049	0.57
13	A	972	942	0.41
14	A	801	777	0.00
15	A	509	493	28.86
16	A	395	383	18.38
17	A	352	342	1.07
18	A	256	248	0.14
19	A	3208	3110	29.88
20	A	3075	2981	34.39
21	A	3073	2979	0.00
22	A	3004	2912	49.95
23	A	1501	1456	2.81
24	A	1499	1453	0.01
25	A	1403	1360	3.16
26	A	1326	1285	1.37
27	A	1171	1135	0.56
28	A	958	929	0.00
29	A	937	908	0.76
30	A	900	872	0.21
31	A	368	357	0.21
32	A	229	222	0.01
33	A	69	67	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.367	0.000
C2	1.499	0.199	0.000
H3	-0.227	1.453	0.000
H4	2.064	0.215	0.932
H5	2.064	0.215	-0.932
C6	-0.638	-0.231	-1.280
C7	-0.638	-0.231	1.280
H8	-0.474	-1.316	-1.327
H9	-1.721	-0.049	-1.302
H10	-0.203	0.214	-2.185
H11	-0.474	-1.316	1.327
H12	-1.721	-0.049	1.302
H13	-0.203	0.214	2.185

	C1	C2	H3	H4	H5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.5084	1.1092	2.2700	2.2700	1.5497	1.5497	2.1951	2.1973	2.2000	2.1951	2.1973	2.2000
C2	1.5084		2.1333	1.0901	1.0901	2.5274	2.5274	2.8197	3.4818	2.7702	2.8197	3.4818	2.7702
H3	1.1092	2.1333		2.7662	2.7662	2.1539	2.1539	3.0801	2.4859	2.5117	3.0801	2.4859	2.5117
H4	2.2700	1.0901	2.7662		1.8639	3.5201	2.7604	3.7271	4.4028	3.8548	2.9906	3.8122	2.5910
H5	2.2700	1.0901	2.7662	1.8639		2.7604	3.5201	2.9906	3.8122	2.5910	3.7271	4.4028	3.8548
C6	1.5497	2.5274	2.1539	3.5201	2.7604		2.5596	1.0986	1.0984	1.0984	2.8286	2.8053	3.5204
C7	1.5497	2.5274	2.1539	2.7604	3.5201	2.5596		2.8286	2.8053	3.5204	1.0986	1.0984	1.0984
H8	2.1951	2.8197	3.0801	3.7271	2.9906	1.0986	2.8286		1.7774	1.7754	2.6544	3.1732	3.8409
H9	2.1973	3.4818	2.4859	4.4028	3.8122	1.0984	2.8053	1.7774		1.7755	3.1732	2.6032	3.8118
H10	2.2000	2.7702	2.5117	3.8548	2.5910	1.0984	3.5204	1.7754	1.7755		3.8409	3.8118	4.3704
H11	2.1951	2.8197	3.0801	2.9906	3.7271	2.8286	1.0986	2.6544	3.1732	3.8409		1.7774	1.7754
H12	2.1973	3.4818	2.4859	3.8122	4.4028	2.8053	1.0984	3.1732	2.6032	3.8118	1.7774		1.7755
H13	2.2000	2.7702	2.5117	2.5910	3.8548	3.5204	1.0984	3.8409	3.8118	4.3704	1.7754	1.7755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	120.913	C1	C2	H5	120.913
C1	C6	H8	110.811	C1	C6	H9	111.003
C1	C6	H10	111.215	C1	C7	H11	110.811
C1	C7	H12	111.003	C1	C7	H13	111.215
C2	C1	H3	108.205	C2	C1	C6	111.471
C2	C1	C7	111.471	H3	C1	C6	107.043
H3	C1	C7	107.043	H4	C2	H5	117.503
C6	C1	C7	111.352	H8	C6	H9	108.002
H8	C6	H10	107.819	H9	C6	H10	107.848
H11	C7	H12	108.002	H11	C7	H13	107.819
H12	C7	H13	107.848

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	0.144
2	C	-0.433
3	H	0.146
4	H	0.159
5	H	0.159
6	C	-0.571
7	C	-0.571
8	H	0.157
9	H	0.160
10	H	0.165
11	H	0.157
12	H	0.160
13	H	0.165

	x	y	z	Total
	-0.194	0.231	0.000	0.302
CHELPG
AIM
ESP

	x	y	z
x	7.746	0.088	0.000
y	0.088	6.253	0.000
z	0.000	0.000	7.596

<r²>	83.035
(<r²>)^1/2	9.112

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)