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	hartrees
Energy at 0K	-157.788135
Energy at 298.15K	-157.796999
HF Energy	-157.788135
Nuclear repulsion energy	126.649955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3153	3011	16.88
2	A'	3128	2987	52.11
3	A'	3122	2982	50.02
4	A'	3047	2910	18.45
5	A'	2956	2823	28.46
6	A'	1520	1452	11.37
7	A'	1504	1436	6.54
8	A'	1475	1409	3.52
9	A'	1423	1359	5.86
10	A'	1334	1274	3.41
11	A'	1216	1161	1.22
12	A'	1100	1051	1.39
13	A'	994	949	1.26
14	A'	827	790	0.05
15	A'	545	521	37.99
16	A'	421	402	15.59
17	A'	374	357	0.41
18	A'	254	242	0.16
19	A"	3258	3112	14.34
20	A"	3125	2984	12.58
21	A"	3119	2979	9.57
22	A"	3044	2907	36.06
23	A"	1496	1429	0.70
24	A"	1493	1425	3.20
25	A"	1409	1346	7.50
26	A"	1342	1281	0.24
27	A"	1194	1140	0.70
28	A"	981	937	0.01
29	A"	954	911	0.69
30	A"	920	879	0.53
31	A"	386	368	0.23
32	A"	221	211	0.00
33	A"	199	190	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	-0.277	0.242	0.000
C2	0.867	1.205	0.000
H3	-1.211	0.819	0.000
H4	1.317	1.536	0.929
H5	1.317	1.536	-0.929
C6	-0.277	-0.625	-1.265
C7	-0.277	-0.625	1.265
H8	0.631	-1.230	-1.306
H9	-1.137	-1.298	-1.275
H10	-0.319	-0.012	-2.169
H11	0.631	-1.230	1.306
H12	-1.137	-1.298	1.275
H13	-0.319	-0.012	2.169

	C1	C2	H3	H4	H5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.4954	1.0984	2.2534	2.2534	1.5335	1.5335	2.1670	2.1760	2.1845	2.1670	2.1760	2.1845
C2	1.4954		2.1133	1.0840	1.0840	2.5015	2.5015	2.7735	3.4504	2.7558	2.7735	3.4504	2.7558
H3	1.0984	2.1133		2.7870	2.7870	2.1351	2.1351	3.0494	2.4723	2.4887	3.0494	2.4723	2.4887
H4	2.2534	1.0840	2.7870		1.8582	3.4674	2.7057	3.6216	4.3483	3.8305	2.8744	3.7643	2.5712
H5	2.2534	1.0840	2.7870	1.8582		2.7057	3.4674	2.8744	3.7643	2.5712	3.6216	4.3483	3.8305
C6	1.5335	2.5015	2.1351	3.4674	2.7057		2.5306	1.0919	1.0922	1.0926	2.7934	2.7651	3.4890
C7	1.5335	2.5015	2.1351	2.7057	3.4674	2.5306		2.7934	2.7651	3.4890	1.0919	1.0922	1.0926
H8	2.1670	2.7735	3.0494	3.6216	2.8744	1.0919	2.7934		1.7696	1.7691	2.6123	3.1293	3.8030
H9	2.1760	3.4504	2.4723	4.3483	3.7643	1.0922	2.7651	1.7696		1.7666	3.1293	2.5498	3.7661
H10	2.1845	2.7558	2.4887	3.8305	2.5712	1.0926	3.4890	1.7691	1.7666		3.8030	3.7661	4.3386
H11	2.1670	2.7735	3.0494	2.8744	3.6216	2.7934	1.0919	2.6123	3.1293	3.8030		1.7696	1.7691
H12	2.1760	3.4504	2.4723	3.7643	4.3483	2.7651	1.0922	3.1293	2.5498	3.7661	1.7696		1.7666
H13	2.1845	2.7558	2.4887	2.5712	3.8305	3.4890	1.0926	3.8030	3.7661	4.3386	1.7691	1.7666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	120.933	C1	C2	H5	120.933
C1	C6	H8	110.121	C1	C6	H9	110.816
C1	C6	H10	111.478	C1	C7	H11	110.121
C1	C7	H12	110.816	C1	C7	H13	111.478
C2	C1	H3	108.152	C2	C1	C6	111.350
C2	C1	C7	111.350	H3	C1	C6	107.282
H3	C1	C7	107.282	H4	C2	H5	117.980
C6	C1	C7	111.203	H8	C6	H9	108.236
H8	C6	H10	108.161	H9	C6	H10	107.918
H11	C7	H12	108.236	H11	C7	H13	108.161
H12	C7	H13	107.918

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

using model chemistry: wB97X-D/TZVP

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	0.001
2	C	-0.363
3	H	0.126
4	H	0.139
5	H	0.139
6	C	-0.385
7	C	-0.385
8	H	0.118
9	H	0.121
10	H	0.125
11	H	0.118
12	H	0.121
13	H	0.125

	x	y	z	Total
	-0.312	-0.024	0.000	0.313
CHELPG
AIM
ESP

	x	y	z
x	6.921	0.612	0.000
y	0.612	7.172	0.000
z	0.000	0.000	7.494

<r²>	94.369
(<r²>)^1/2	9.714

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

using model chemistry: wB97X-D/TZVP

States and conformations

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