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	hartrees
Energy at 0K	-157.670797
Energy at 298.15K	-157.679366
Nuclear repulsion energy	124.954220

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3049	3053	18.81
2	A	3017	3022	58.04
3	A	3015	3020	50.55
4	A	2948	2952	21.96
5	A	2793	2797	39.44
6	A	1443	1445	4.99
7	A	1432	1435	4.43
8	A	1403	1406	1.36
9	A	1355	1357	0.72
10	A	1257	1259	4.95
11	A	1161	1163	0.91
12	A	1049	1051	1.34
13	A	952	953	0.79
14	A	789	790	0.04
15	A	519	520	20.15
16	A	399	399	9.09
17	A	349	350	0.27
18	A	255	255	0.02
19	A	3153	3159	19.27
20	A	3014	3019	20.90
21	A	3011	3016	2.86
22	A	2943	2948	39.11
23	A	1422	1424	1.43
24	A	1419	1421	0.20
25	A	1340	1342	0.58
26	A	1270	1272	2.59
27	A	1139	1140	0.43
28	A	936	938	0.06
29	A	912	913	0.82
30	A	872	874	0.19
31	A	366	367	0.18
32	A	229	229	0.00
33	A	124	125	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.352	0.000
C2	1.489	0.159	0.000
H3	-0.205	1.457	0.000
H4	2.058	0.167	0.942
H5	2.058	0.167	-0.942
C6	-0.658	-0.220	-1.282
C7	-0.658	-0.220	1.282
H8	-0.523	-1.321	-1.337
H9	-1.746	-0.007	-1.303
H10	-0.208	0.221	-2.196
H11	-0.523	-1.321	1.337
H12	-1.746	-0.007	1.303
H13	-0.208	0.221	2.196

	C1	C2	H3	H4	H5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.5020	1.1241	2.2707	2.2707	1.5504	1.5504	2.2046	2.2080	2.2093	2.2046	2.2080	2.2093
C2	1.5020		2.1346	1.1004	1.1004	2.5293	2.5293	2.8332	3.4920	2.7761	2.8332	3.4920	2.7761
H3	1.1241	2.1346		2.7697	2.7697	2.1595	2.1595	3.0997	2.4934	2.5199	3.0997	2.4934	2.5199
H4	2.2707	1.1004	2.7697		1.8847	3.5314	2.7638	3.7508	4.4204	3.8709	3.0051	3.8249	2.5900
H5	2.2707	1.1004	2.7697	1.8847		2.7638	3.5314	3.0051	3.8249	2.5900	3.7508	4.4204	3.8709
C6	1.5504	2.5293	2.1595	3.5314	2.7638		2.5639	1.1104	1.1095	1.1095	2.8437	2.8127	3.5340
C7	1.5504	2.5293	2.1595	2.7638	3.5314	2.5639		2.8437	2.8127	3.5340	1.1104	1.1095	1.1095
H8	2.2046	2.8332	3.0997	3.7508	3.0051	1.1104	2.8437		1.7958	1.7929	2.6732	3.1921	3.8668
H9	2.2080	3.4920	2.4934	4.4204	3.8249	1.1095	2.8127	1.7958		1.7928	3.1921	2.6055	3.8282
H10	2.2093	2.7761	2.5199	3.8709	2.5900	1.1095	3.5340	1.7929	1.7928		3.8668	3.8282	4.3911
H11	2.2046	2.8332	3.0997	3.0051	3.7508	2.8437	1.1104	2.6732	3.1921	3.8668		1.7958	1.7929
H12	2.2080	3.4920	2.4934	3.8249	4.4204	2.8127	1.1095	3.1921	2.6055	3.8282	1.7958		1.7928
H13	2.2093	2.7761	2.5199	2.5900	3.8709	3.5340	1.1095	3.8668	3.8282	4.3911	1.7929	1.7928

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	120.734	C1	C2	H5	120.734
C1	C6	H8	110.813	C1	C6	H9	111.140
C1	C6	H10	111.242	C1	C7	H11	110.813
C1	C7	H12	111.140	C1	C7	H13	111.242
C2	C1	H3	107.890	C2	C1	C6	111.910
C2	C1	C7	111.910	H3	C1	C6	106.606
H3	C1	C7	106.606	H4	C2	H5	117.820
C6	C1	C7	111.558	H8	C6	H9	107.986
H8	C6	H10	107.725	H9	C6	H10	107.783
H11	C7	H12	107.986	H11	C7	H13	107.725
H12	C7	H13	107.783

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

using model chemistry: BLYP/cc-pVDZ

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	-0.086
2	C	0.001
3	H	-0.006
4	H	-0.003
5	H	-0.003
6	C	0.046
7	C	0.046
8	H	0.005
9	H	-0.003
10	H	0.001
11	H	0.005
12	H	-0.003
13	H	0.001

	x	y	z	Total
	-0.212	0.206	0.000	0.296
CHELPG
AIM
ESP

	x	y	z
x	7.658	0.073	0.000
y	0.073	5.892	0.000
z	0.000	0.000	7.514

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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