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	hartrees
Energy at 0K	-157.729393
Energy at 298.15K	-157.738055
Nuclear repulsion energy	126.302603

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3168	3031	19.00
2	A	3131	2996	59.88
3	A	3129	2994	45.47
4	A	3053	2921	18.32
5	A	2933	2806	35.15
6	A	1537	1470	7.96
7	A	1527	1461	5.82
8	A	1487	1422	1.41
9	A	1433	1371	3.24
10	A	1335	1277	4.46
11	A	1218	1165	1.10
12	A	1101	1054	1.47
13	A	998	954	1.76
14	A	827	792	0.06
15	A	516	494	24.03
16	A	401	384	17.23
17	A	356	341	0.76
18	A	263	252	0.11
19	A	3268	3127	18.83
20	A	3128	2992	17.74
21	A	3126	2991	4.55
22	A	3049	2917	37.84
23	A	1516	1451	2.47
24	A	1514	1448	0.38
25	A	1418	1356	4.59
26	A	1344	1286	1.18
27	A	1195	1143	0.31
28	A	980	938	0.02
29	A	951	910	0.98
30	A	915	875	0.84
31	A	371	355	0.10
32	A	237	227	0.00
33	A	125	119	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.356	0.000
C2	1.477	0.140	0.000
H3	-0.191	1.447	0.000
H4	2.040	0.141	0.929
H5	2.040	0.141	-0.929
C6	-0.653	-0.212	-1.267
C7	-0.653	-0.212	1.267
H8	-0.526	-1.300	-1.314
H9	-1.727	0.005	-1.288
H10	-0.205	0.217	-2.171
H11	-0.526	-1.300	1.314
H12	-1.727	0.005	1.288
H13	-0.205	0.217	2.171

	C1	C2	H3	H4	H5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.4926	1.1080	2.2522	2.2522	1.5341	1.5341	2.1785	2.1830	2.1849	2.1785	2.1830	2.1849
C2	1.4926		2.1194	1.0867	1.0867	2.5028	2.5028	2.7950	3.4559	2.7472	2.7950	3.4559	2.7472
H3	1.1080	2.1194		2.7474	2.7474	2.1378	2.1378	3.0638	2.4693	2.4952	3.0638	2.4693	2.4952
H4	2.2522	1.0867	2.7474		1.8583	3.4930	2.7373	3.7010	4.3738	3.8285	2.9688	3.7871	2.5670
H5	2.2522	1.0867	2.7474	1.8583		2.7373	3.4930	2.9688	3.7871	2.5670	3.7010	4.3738	3.8285
C6	1.5341	2.5028	2.1378	3.4930	2.7373		2.5338	1.0967	1.0962	1.0963	2.8039	2.7804	3.4933
C7	1.5341	2.5028	2.1378	2.7373	3.4930	2.5338		2.8039	2.7804	3.4933	1.0967	1.0962	1.0963
H8	2.1785	2.7950	3.0638	3.7010	2.9688	1.0967	2.8039		1.7742	1.7719	2.6282	3.1496	3.8145
H9	2.1830	3.4559	2.4693	4.3738	3.7871	1.0962	2.7804	1.7742		1.7723	3.1496	2.5767	3.7853
H10	2.1849	2.7472	2.4952	3.8285	2.5670	1.0963	3.4933	1.7719	1.7723		3.8145	3.7853	4.3418
H11	2.1785	2.7950	3.0638	2.9688	3.7010	2.8039	1.0967	2.6282	3.1496	3.8145		1.7742	1.7719
H12	2.1830	3.4559	2.4693	3.7871	4.3738	2.7804	1.0962	3.1496	2.5767	3.7853	1.7742		1.7723
H13	2.1849	2.7472	2.4952	2.5670	3.8285	3.4933	1.0963	3.8145	3.7853	4.3418	1.7719	1.7723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	120.858	C1	C2	H5	120.858
C1	C6	H8	110.705	C1	C6	H9	111.094
C1	C6	H10	111.242	C1	C7	H11	110.705
C1	C7	H12	111.094	C1	C7	H13	111.242
C2	C1	H3	108.260	C2	C1	C6	111.564
C2	C1	C7	111.564	H3	C1	C6	106.917
H3	C1	C7	106.917	H4	C2	H5	117.523
C6	C1	C7	111.346	H8	C6	H9	108.003
H8	C6	H10	107.795	H9	C6	H10	107.860
H11	C7	H12	108.003	H11	C7	H13	107.795
H12	C7	H13	107.860

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	-0.127	0.546
2	C	-0.340	-0.536
3	H	0.166	-0.047
4	H	0.159	0.161
5	H	0.159	0.161
6	C	-0.505	-0.466
7	C	-0.505	-0.466
8	H	0.168	0.117
9	H	0.163	0.100
10	H	0.165	0.105
11	H	0.168	0.117
12	H	0.163	0.100
13	H	0.165	0.105

	x	y	z	Total
	-0.145	0.188	0.000	0.238
CHELPG
AIM
ESP	-0.133	0.171	0.000	0.217

<r²>	94.406
(<r²>)^1/2	9.716

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

using model chemistry: B3PW91/6-31G*

States and conformations

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