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	hartrees
Energy at 0K	-157.686779
Energy at 298.15K	-157.695426
Nuclear repulsion energy	126.687218

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3164	3021	18.77
2	A	3144	3002	49.18
3	A	3143	3001	46.18
4	A	3060	2922	18.19
5	A	2939	2806	31.40
6	A	1517	1449	6.56
7	A	1508	1440	6.04
8	A	1471	1404	1.41
9	A	1415	1351	2.84
10	A	1319	1260	3.79
11	A	1208	1154	0.75
12	A	1086	1037	1.40
13	A	993	948	1.94
14	A	828	791	0.08
15	A	511	488	23.30
16	A	394	376	14.97
17	A	347	331	0.61
18	A	255	243	0.07
19	A	3271	3124	17.39
20	A	3143	3001	14.29
21	A	3141	2999	6.13
22	A	3057	2919	35.75
23	A	1498	1430	2.19
24	A	1493	1425	0.36
25	A	1400	1337	4.17
26	A	1328	1268	0.93
27	A	1188	1135	0.19
28	A	975	931	0.01
29	A	941	898	0.95
30	A	905	864	0.82
31	A	361	344	0.17
32	A	229	219	0.00
33	A	146	139	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	-0.267	0.233	0.000
C2	0.860	1.203	0.000
H3	-1.214	0.804	0.000
H4	1.226	1.628	0.928
H5	1.226	1.628	-0.928
C6	-0.267	-0.630	-1.263
C7	-0.267	-0.630	1.263
H8	0.634	-1.247	-1.306
H9	-1.134	-1.295	-1.285
H10	-0.293	-0.013	-2.165
H11	0.634	-1.247	1.306
H12	-1.134	-1.295	1.285
H13	-0.293	-0.013	2.165

	C1	C2	H3	H4	H5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.4869	1.1058	2.2444	2.2444	1.5297	1.5297	2.1701	2.1769	2.1787	2.1701	2.1769	2.1787
C2	1.4869		2.1117	1.0846	1.0846	2.4950	2.4950	2.7855	3.4451	2.7373	2.7855	3.4451	2.7373
H3	1.1058	2.1117		2.7373	2.7373	2.1327	2.1327	3.0545	2.4628	2.4900	3.0545	2.4628	2.4900
H4	2.2444	1.0846	2.7373		1.8564	3.4828	2.7277	3.6890	4.3607	3.8165	2.9598	3.7741	2.5551
H5	2.2444	1.0846	2.7373	1.8564		2.7277	3.4828	2.9598	3.7741	2.5551	3.6890	4.3607	3.8165
C6	1.5297	2.4950	2.1327	3.4828	2.7277		2.5263	1.0935	1.0931	1.0931	2.7919	2.7729	3.4832
C7	1.5297	2.4950	2.1327	2.7277	3.4828	2.5263		2.7919	2.7729	3.4832	1.0935	1.0931	1.0931
H8	2.1701	2.7855	3.0545	3.6890	2.9598	1.0935	2.7919		1.7696	1.7672	2.6120	3.1378	3.7989
H9	2.1769	3.4451	2.4628	4.3607	3.7741	1.0931	2.7729	1.7696		1.7680	3.1378	2.5707	3.7757
H10	2.1787	2.7373	2.4900	3.8165	2.5551	1.0931	3.4832	1.7672	1.7680		3.7989	3.7757	4.3295
H11	2.1701	2.7855	3.0545	2.9598	3.6890	2.7919	1.0935	2.6120	3.1378	3.7989		1.7696	1.7672
H12	2.1769	3.4451	2.4628	3.7741	4.3607	2.7729	1.0931	3.1378	2.5707	3.7757	1.7696		1.7680
H13	2.1787	2.7373	2.4900	2.5551	3.8165	3.4832	1.0931	3.7989	3.7757	4.3295	1.7672	1.7680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	120.771	C1	C2	H5	120.771
C1	C6	H8	110.531	C1	C6	H9	111.100
C1	C6	H10	111.247	C1	C7	H11	110.531
C1	C7	H12	111.100	C1	C7	H13	111.247
C2	C1	H3	108.173	C2	C1	C6	111.591
C2	C1	C7	111.591	H3	C1	C6	106.941
H3	C1	C7	106.941	H4	C2	H5	117.689
C6	C1	C7	111.329	H8	C6	H9	108.048
H8	C6	H10	107.839	H9	C6	H10	107.941
H11	C7	H12	108.048	H11	C7	H13	107.839
H12	C7	H13	107.941

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

using model chemistry: B1B95/6-31G**

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	-0.118
2	C	-0.237
3	H	0.126
4	H	0.110
5	H	0.110
6	C	-0.351
7	C	-0.351
8	H	0.122
9	H	0.115
10	H	0.117
11	H	0.122
12	H	0.115
13	H	0.117

	x	y	z	Total
	-0.251	-0.009	0.000	0.251
CHELPG
AIM
ESP

	x	y	z
x	5.993	0.771	0.000
y	0.771	6.214	0.000
z	0.000	0.000	6.757

<r²>	93.923
(<r²>)^1/2	9.691

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

using model chemistry: B1B95/6-31G**

States and conformations

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