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	hartrees
Energy at 0K	-157.708907
Energy at 298.15K	-157.717461
Nuclear repulsion energy	125.311641

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3051	3044	24.71
2	A	3013	3005	81.68
3	A	3010	3003	59.10
4	A	2953	2945	24.02
5	A	2802	2795	40.97
6	A	1493	1490	10.24
7	A	1484	1480	6.92
8	A	1441	1437	1.73
9	A	1387	1384	3.38
10	A	1281	1277	3.62
11	A	1174	1171	1.56
12	A	1067	1065	0.76
13	A	953	951	0.78
14	A	783	781	0.01
15	A	517	516	28.55
16	A	400	399	15.78
17	A	353	352	0.76
18	A	252	252	0.05
19	A	3147	3139	26.97
20	A	3008	3001	28.98
21	A	3006	2999	0.86
22	A	2947	2940	45.17
23	A	1473	1469	3.00
24	A	1472	1468	0.10
25	A	1372	1369	4.08
26	A	1289	1286	1.26
27	A	1148	1145	0.63
28	A	941	939	0.02
29	A	928	926	0.86
30	A	883	881	0.27
31	A	370	369	0.17
32	A	228	228	0.00
33	A	107	107	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.353	0.000
C2	1.487	0.163	0.000
H3	-0.209	1.448	0.000
H4	2.054	0.164	0.932
H5	2.054	0.164	-0.932
C6	-0.657	-0.221	-1.282
C7	-0.657	-0.221	1.282
H8	-0.520	-1.312	-1.337
H9	-1.737	-0.013	-1.302
H10	-0.214	0.218	-2.188
H11	-0.520	-1.312	1.337
H12	-1.737	-0.013	1.302
H13	-0.214	0.218	2.188

	C1	C2	H3	H4	H5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.4994	1.1148	2.2640	2.2640	1.5506	1.5506	2.1985	2.2013	2.2030	2.1985	2.2013	2.2030
C2	1.4994		2.1287	1.0913	1.0913	2.5271	2.5271	2.8273	3.4815	2.7724	2.8273	3.4815	2.7724
H3	1.1148	2.1287		2.7648	2.7648	2.1519	2.1519	3.0832	2.4825	2.5104	3.0832	2.4825	2.5104
H4	2.2640	1.0913	2.7648		1.8647	3.5214	2.7604	3.7362	4.4042	3.8585	2.9953	3.8135	2.5935
H5	2.2640	1.0913	2.7648	1.8647		2.7604	3.5214	2.9953	3.8135	2.5935	3.7362	4.4042	3.8585
C6	1.5506	2.5271	2.1519	3.5214	2.7604		2.5635	1.1009	1.1005	1.1005	2.8404	2.8081	3.5258
C7	1.5506	2.5271	2.1519	2.7604	3.5214	2.5635		2.8404	2.8081	3.5258	1.1009	1.1005	1.1005
H8	2.1985	2.8273	3.0832	3.7362	2.9953	1.1009	2.8404		1.7806	1.7779	2.6745	3.1834	3.8557
H9	2.2013	3.4815	2.4825	4.4042	3.8135	1.1005	2.8081	1.7806		1.7774	3.1834	2.6035	3.8150
H10	2.2030	2.7724	2.5104	3.8585	2.5935	1.1005	3.5258	1.7779	1.7774		3.8557	3.8150	4.3768
H11	2.1985	2.8273	3.0832	2.9953	3.7362	2.8404	1.1009	2.6745	3.1834	3.8557		1.7806	1.7779
H12	2.2013	3.4815	2.4825	3.8135	4.4042	2.8081	1.1005	3.1834	2.6035	3.8150	1.7806		1.7774
H13	2.2030	2.7724	2.5104	2.5935	3.8585	3.5258	1.1005	3.8557	3.8150	4.3768	1.7779	1.7774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.023	C1	C2	H5	121.023
C1	C6	H8	110.887	C1	C6	H9	111.132
C1	C6	H10	111.261	C1	C7	H11	110.887
C1	C7	H12	111.132	C1	C7	H13	111.261
C2	C1	H3	108.134	C2	C1	C6	111.894
C2	C1	C7	111.894	H3	C1	C6	106.529
H3	C1	C7	106.529	H4	C2	H5	117.371
C6	C1	C7	111.506	H8	C6	H9	107.969
H8	C6	H10	107.726	H9	C6	H10	107.708
H11	C7	H12	107.969	H11	C7	H13	107.726
H12	C7	H13	107.708

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

using model chemistry: BLYP/6-311G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.187
2	C	-0.387
3	H	0.192
4	H	0.190
5	H	0.190
6	C	-0.581
7	C	-0.581
8	H	0.195
9	H	0.193
10	H	0.195
11	H	0.195
12	H	0.193
13	H	0.195

	x	y	z	Total
	-0.171	0.228	0.000	0.285
CHELPG
AIM
ESP

<r²>	96.560
(<r²>)^1/2	9.827

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

using model chemistry: BLYP/6-311G*

States and conformations

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