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	hartrees
Energy at 0K	-157.741517
Energy at 298.15K	-157.750196
Nuclear repulsion energy	126.349432

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3160	3029	18.64
2	A	3132	3001	53.82
3	A	3129	2999	45.86
4	A	3048	2922	18.23
5	A	2933	2811	33.41
6	A	1520	1457	7.09
7	A	1510	1447	5.39
8	A	1475	1414	1.67
9	A	1418	1359	3.16
10	A	1324	1269	4.21
11	A	1210	1159	1.05
12	A	1092	1046	1.52
13	A	993	952	1.84
14	A	825	790	0.07
15	A	520	499	23.79
16	A	403	386	14.66
17	A	356	342	0.55
18	A	263	252	0.09
19	A	3265	3130	17.43
20	A	3129	2998	16.30
21	A	3126	2996	4.96
22	A	3045	2918	36.69
23	A	1499	1437	2.25
24	A	1496	1434	0.38
25	A	1403	1344	4.48
26	A	1333	1277	1.08
27	A	1189	1139	0.33
28	A	975	934	0.01
29	A	945	906	0.97
30	A	909	871	0.88
31	A	371	356	0.11
32	A	237	227	0.00
33	A	128	122	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.354	0.000
C2	1.477	0.140	0.000
H3	-0.190	1.446	0.000
H4	2.040	0.142	0.929
H5	2.040	0.142	-0.929
C6	-0.653	-0.212	-1.267
C7	-0.653	-0.212	1.267
H8	-0.525	-1.299	-1.316
H9	-1.726	0.004	-1.288
H10	-0.206	0.218	-2.170
H11	-0.525	-1.299	1.316
H12	-1.726	0.004	1.288
H13	-0.206	0.218	2.170

	C1	C2	H3	H4	H5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.4920	1.1074	2.2511	2.2511	1.5338	1.5338	2.1773	2.1823	2.1837	2.1773	2.1823	2.1837
C2	1.4920		2.1166	1.0861	1.0861	2.5027	2.5027	2.7944	3.4548	2.7467	2.7944	3.4548	2.7467
H3	1.1074	2.1166		2.7443	2.7443	2.1371	2.1371	3.0621	2.4696	2.4930	3.0621	2.4696	2.4930
H4	2.2511	1.0861	2.7443		1.8576	3.4923	2.7365	3.7002	4.3721	3.8273	2.9670	3.7854	2.5666
H5	2.2511	1.0861	2.7443	1.8576		2.7365	3.4923	2.9670	3.7854	2.5666	3.7002	4.3721	3.8273
C6	1.5338	2.5027	2.1371	3.4923	2.7365		2.5340	1.0957	1.0951	1.0951	2.8050	2.7800	3.4922
C7	1.5338	2.5027	2.1371	2.7365	3.4923	2.5340		2.8050	2.7800	3.4922	1.0957	1.0951	1.0951
H8	2.1773	2.7944	3.0621	3.7002	2.9670	1.0957	2.8050		1.7724	1.7699	2.6312	3.1497	3.8145
H9	2.1823	3.4548	2.4696	4.3721	3.7854	1.0951	2.7800	1.7724		1.7703	3.1497	2.5765	3.7835
H10	2.1837	2.7467	2.4930	3.8273	2.5666	1.0951	3.4922	1.7699	1.7703		3.8145	3.7835	4.3394
H11	2.1773	2.7944	3.0621	2.9670	3.7002	2.8050	1.0957	2.6312	3.1497	3.8145		1.7724	1.7699
H12	2.1823	3.4548	2.4696	3.7854	4.3721	2.7800	1.0951	3.1497	2.5765	3.7835	1.7724		1.7703
H13	2.1837	2.7467	2.4930	2.5666	3.8273	3.4922	1.0951	3.8145	3.7835	4.3394	1.7699	1.7703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	120.848	C1	C2	H5	120.848
C1	C6	H8	110.695	C1	C6	H9	111.128
C1	C6	H10	111.237	C1	C7	H11	110.695
C1	C7	H12	111.128	C1	C7	H13	111.237
C2	C1	H3	108.115	C2	C1	C6	111.607
C2	C1	C7	111.607	H3	C1	C6	106.914
H3	C1	C7	106.914	H4	C2	H5	117.556
C6	C1	C7	111.398	H8	C6	H9	108.003
H8	C6	H10	107.775	H9	C6	H10	107.858
H11	C7	H12	108.003	H11	C7	H13	107.775
H12	C7	H13	107.858

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
1	C	-0.118
2	C	-0.253
3	H	0.132
4	H	0.119
5	H	0.119
6	C	-0.378
7	C	-0.378
8	H	0.130
9	H	0.123
10	H	0.125
11	H	0.130
12	H	0.123
13	H	0.125

	x	y	z	Total
	-0.155	0.177	0.000	0.236
CHELPG
AIM
ESP

<r²>	94.363
(<r²>)^1/2	9.714

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)